SMILES for Integrin alpha-5/beta-1 [T112H]

CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)N[C@@H](CCNC(N)=N)C(=O)Nc3ccc(C[C@H](NC(=O)C4CCCN4S(=O)(=O)c4ccccc4)C(O)=O)cc3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:47.48,32.32,(22.64,-14.99,;23.41,-13.65,;22.64,-12.32,;23.41,-10.98,;22.64,-9.65,;21.1,-12.32,;20.33,-10.98,;18.79,-10.98,;18.02,-12.32,;16.48,-12.32,;15.71,-10.98,;16.48,-9.65,;15.71,-8.32,;14.17,-8.32,;13.4,-9.65,;14.17,-10.98,;13.4,-12.32,;11.86,-12.32,;12.63,-10.98,;13.4,-13.86,;13.4,-6.98,;12.63,-8.32,;14.94,-6.98,;12.63,-5.65,;11.09,-5.65,;10.32,-4.32,;8.78,-4.32,;8.01,-2.98,;6.47,-2.98,;5.7,-1.65,;6.47,-.31,;4.16,-1.65,;3.07,-.56,;3.47,.93,;4.95,1.33,;5.35,2.81,;6.84,3.21,;7.24,4.7,;7.93,2.12,;1.58,-.96,;1.18,-2.45,;.49,.13,;-1,-.27,;-1.39,-1.75,;-2.88,-2.15,;-3.97,-1.06,;-5.46,-1.46,;-6.55,-.37,;-8.03,-.77,;-9.12,.32,;-8.73,1.8,;-10.61,-.08,;-11.09,-1.55,;-12.63,-1.55,;-13.1,-.08,;-11.86,.82,;-11.86,2.36,;-10.32,2.36,;-13.4,2.36,;-11.86,3.9,;-10.52,4.67,;-10.52,6.21,;-11.86,6.98,;-13.19,6.21,;-13.19,4.67,;-6.15,1.11,;-4.66,1.51,;-7.24,2.2,;-3.57,.42,;-2.08,.82,;15.71,-13.65,;14.17,-13.65,;13.4,-14.98,;14.17,-16.32,;15.71,-16.32,;16.48,-14.99,;18.02,-14.99,;18.79,-13.65,;20.33,-13.65,;13.4,-17.65,;11.86,-17.65,;11.09,-18.99,;14.17,-18.99,;13.4,-20.32,)|

BDBM300927

[#6]-[#6]-[#7](-[#6]-[#6])-c1ccc2-[#6](=[#6]-3-[#6]=[#6]\[#6](-[#6]-[#6]-3-[#8]-c2c1)=[#7+](/[#6]-[#6])-[#6]-[#6])-c1ccc(cc1S([#8-])(=O)=O)S(=O)(=O)[#7]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-c1ccc(-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-2-[#6]-[#6]-[#6]-[#7]-2S(=O)(=O)c2ccccc2)-[#6](-[#8])=O)cc1 |r,c:11,t:9|

BDBM300928

OC(=O)[C@H](Cc1ccc(NC(=O)CCCc2ccc3CCCNc3n2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|

BDBM50199400

NC(=N)Nc1ccc(cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|

BDBM50199345

NC(=N)Nc1cccc(c1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|

BDBM50199407

NC(=N)N[C@H]1CC[C@H](CC1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r,wU:18.18,7.10,4.3,wD:22.22,(45.31,-17.29,;45.36,-15.75,;46.72,-15.02,;44.05,-14.93,;42.69,-15.66,;42.64,-17.2,;41.29,-17.92,;39.98,-17.11,;40.02,-15.57,;41.38,-14.85,;38.64,-17.84,;38.59,-19.38,;37.32,-17.03,;35.97,-17.76,;35.92,-19.3,;34.56,-20.03,;33.26,-19.21,;31.9,-19.94,;31.85,-21.48,;30.49,-22.21,;29.18,-21.4,;29.23,-19.86,;27.83,-22.13,;27.34,-23.59,;25.8,-23.6,;25.33,-22.13,;26.58,-21.22,;26.57,-19.68,;27.66,-18.58,;28.07,-20.07,;25.24,-18.91,;25.25,-17.38,;23.92,-16.61,;22.59,-17.38,;22.59,-18.92,;23.92,-19.68,;33.16,-22.29,;34.52,-21.56,;33.11,-23.83,;33.3,-17.68,;34.65,-16.95,)|

BDBM300932

NC(=N)Nc1cccc(CC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)c1 |r|

BDBM50199401

Cc1ccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)nc1 |r|

BDBM50199410

Cc1cccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)n1 |r|

BDBM300935

NC(=N)NC(=O)CCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|

BDBM50199333

OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNc2ccccn2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|

BDBM300937

OC(=O)[C@H](Cc1ccc(NC(=O)CCCCc2ccc3CCCNc3n2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|

BDBM300938

OC(=O)[C@H](Cc1ccc(NC(=O)CCc2ccc3CCCNc3n2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|

BDBM300939

CNCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|

BDBM300940

Cc1cnc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)c(C)c1 |r|

BDBM300941

OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC(=N)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|

BDBM50199411

OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:16|

BDBM50199398

NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|

BDBM50199399

NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|

BDBM300946

OC(=O)[C@H](Cc1ccc(NC(=O)CCCNc2ccccn2)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 |r|

BDBM50199405

Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)CCCNC(N)=N)cc1)C(O)=O |r|

BDBM300949

CN(C)c3cccc4c(S(=O)(=O)N1CCCC1C(=O)N[C@@H](Cc2ccc(NC(=O)CCCCNC(=N)N)cc2)C(=O)O)cccc34

BDBM19053

OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1 |r|

BDBM19057

Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|

BDBM19063

Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O |r|

BDBM19066

OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r|

BDBM19068

OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 |r|

BDBM432092

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2O)=NC1 |r,c:35|

BDBM432093

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2ccccc2)=NC1 |r,c:32|

BDBM432094

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)NC(CC(O)=O)c2cc(Cl)cc(Cl)c2O)=NC1 |c:35|

BDBM432095

Cc1cc(C)cc(c1)C(CC(O)=O)NC(=O)CNC(=O)c1cccc(NC(N)=N)c1

BDBM432096

NC(=N)Nc1cccc(c1)C(=O)NCC(=O)NC(CC(O)=O)c1ccccc1

BDBM432097

Cc1ccc(O)c(c1)C(CC(O)=O)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1 |t:28|

BDBM432098

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)NC(CC(O)=O)c2cc(Br)cc(Br)c2O)=NC1 |c:35|

BDBM432099

Cc1ccc(O)c(c1)C(CC(O)=O)NC(=O)CNC(=O)c1cccc(NC(N)=N)c1

BDBM432100

NC(=N)Nc1cccc(c1)C(=O)NCC(=O)NC(CC(O)=O)c1cc(F)cc(c1)C(F)(F)F

BDBM432101

Cc1cc(Cl)cc([C@@H](CC(O)=O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O |r,t:26|

BDBM432102

Cc1cc(Cl)cc([C@@H](CC(O)=O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1O |r,t:25|

BDBM279560

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:34|

BDBM279561

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1 |r,c:37|

BDBM279562

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)F)=NC1 |r,c:36|

BDBM279563

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)F)=NC1 |r,c:36|

BDBM279564

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)(F)F)=NC1 |r,c:37|

BDBM279565

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1 |r,c:34|

BDBM279566

OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)(F)F)=NC1 |r,c:36|

BDBM279567

OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1 |r,c:33|

BDBM279568

OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1 |r,c:36|

BDBM279569

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)=NC1 |r,c:40|

BDBM279570

Cc1cc(Br)cc(c1)[C@H](CC(O)=O)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1 |r,t:28|

BDBM279571

Cc1cc(Cl)cc(c1)[C@H](CC(O)=O)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1 |r,t:28|

BDBM279572

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(F)cc(Br)c2)=NC1 |r,c:34|

BDBM279573

OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:33|

BDBM279574

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Cl)c2)=NC1 |r,c:34|

BDBM279575

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(OC(F)(F)F)c2)=NC1 |r,c:38|

BDBM279576

OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(OC(F)(F)F)c2)=NC1 |r,c:38|