BioLiP

PDB

BioLiP

PDB CCD ID:

U79

Number of entries in BioLiP:

Chemical formula:

C44 H38 N8 O5 S2

InChI:

InChI=1S/C44H38N8O5S2/c1-24-6-19-35(41-38(24)33(21-45)23-46-41)51-59(55,56)34-17-7-28(8-18-34)22-47-43(54)32-15-11-30(12-16-32)29-9-13-31(14-10-29)40-39-25(2)26(3)58-44(39)52-27(4)49-50-42(52)36(48-40)20-37(53)57-5/h6-19,23,36,46,51H,20,22H2,1-5H3,(H,47,54)/t36-/m0/s1

InChIKey:

HHSZFSOLNUHGMP-BHVANESWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=N[C@H](c7nnc(n7-c8c6c(c(s8)C)C)C)CC(=O)OC
OpenEye OEToolkits 2.0.7	Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=NC(c7nnc(n7-c8c6c(c(s8)C)C)C)CC(=O)OC
CACTVS 3.385	COC(=O)C[C@@H]1N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4ccc(cc4)[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N)c7c(C)c(C)sc7n8c(C)nnc18
CACTVS 3.385	COC(=O)C[CH]1N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4ccc(cc4)[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N)c7c(C)c(C)sc7n8c(C)nnc18

Name:

methyl 2-[(9~{S})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{H}-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).