BioLiP

PDB

BioLiP

PDB CCD ID:

BSI

Number of entries in BioLiP:

Chemical formula:

C22 H19 N O4 S

InChI:

InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1

InChIKey:

BNVMUDXGABBWGP-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3Cc4ccccc4CC3C(=O)O
CACTVS 3.341	OC(=O)[CH]1Cc2ccccc2CN1[S](=O)(=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)[N@@]3Cc4ccccc4C[C@@H]3C(=O)O
CACTVS 3.341	OC(=O)[C@H]1Cc2ccccc2CN1[S](=O)(=O)c3ccc(cc3)c4ccccc4
ACDLabs 10.04	O=S(=O)(c2ccc(c1ccccc1)cc2)N4C(C(=O)O)Cc3c(cccc3)C4

Name:

2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID

DrugBank:

DB03207

ZINC:

ZINC000003872815

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).