BioLiP

PDB

BioLiP

PDB CCD ID:

QW1

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl N4 O2

InChI:

InChI=1S/C20H17ClN4O2/c21-14-6-5-13-10-25(20(22)27)11-17(16(13)7-14)19(26)24-18-9-23-8-12-3-1-2-4-15(12)18/h1-9,17H,10-11H2,(H2,22,27)(H,24,26)/t17-/m1/s1

InChIKey:

PVUJOYSOOMMEIC-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)C(=O)N
CACTVS 3.385	NC(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
ACDLabs 12.01	NC(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	NC(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)C(=O)N

Name:

(4S)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide

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).