BioLiP

PDB

BioLiP

PDB CCD ID:

F83

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl N2 O3 S

InChI:

InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1

InChIKey:

YTBGBMPLINFTBQ-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0	c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO)Cl
ACDLabs 10.04	Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO
OpenEye OEToolkits 1.5.0	c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CN[C@H](C3)CO)Cl
CACTVS 3.341	OC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3

Name:

(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE;
3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

DrugBank:

DB07747

ZINC:

ZINC000013607010

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).