BioLiP

PDB

BioLiP

PDB CCD ID:

R4X

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl N4 O3 S

InChI:

InChI=1S/C22H21ClN4O3S/c23-17-7-6-16-13-27(31(29,30)26-8-3-9-26)14-20(19(16)10-17)22(28)25-21-12-24-11-15-4-1-2-5-18(15)21/h1-2,4-7,10-12,20H,3,8-9,13-14H2,(H,25,28)/t20-/m1/s1

InChIKey:

DAHOAXWCUDTPIS-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC5
CACTVS 3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CCC5
CACTVS 3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CCC5
ACDLabs 12.01	O=S(=O)(N1CCC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21

Name:

(4S)-2-(azetidine-1-sulfonyl)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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).