BioLiP

PDB

BioLiP

PDB CCD ID:

RG3

Number of entries in BioLiP:

Chemical formula:

C23 H21 Cl N4 O5 S

InChI:

InChI=1S/C23H21ClN4O5S/c1-25-21(29)12-28-11-19(18-8-14(24)3-5-17(18)23(28)31)22(30)27-20-10-26-9-13-7-15(34(2,32)33)4-6-16(13)20/h3-10,19H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t19-/m1/s1

InChIKey:

WWUGNTBTHKNOGA-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C
OpenEye OEToolkits 2.0.7	CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C
CACTVS 3.385	CNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=O
CACTVS 3.385	CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=O
ACDLabs 12.01	CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21

Name:

(4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-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).