BioLiP

PDB

BioLiP

PDB CCD ID:

RRD

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl N4 O4

InChI:

InChI=1S/C24H21ClN4O4/c25-15-5-6-18-19(7-15)20(10-29(24(18)32)11-22(30)27-16-12-33-13-16)23(31)28-21-9-26-8-14-3-1-2-4-17(14)21/h1-9,16,20H,10-13H2,(H,27,30)(H,28,31)/t20-/m1/s1

InChIKey:

BLCZQPHMPCEAIL-HXUWFJFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(CN1CC(C(=O)Nc2cncc3ccccc32)c2cc(Cl)ccc2C1=O)NC1COC1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC5
CACTVS 3.385	Clc1ccc2C(=O)N(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5COC5
CACTVS 3.385	Clc1ccc2C(=O)N(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5COC5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC5

Name:

(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-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).