BioLiP

PDB

BioLiP

PDB CCD ID:

R7F

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N3 O2

InChI:

InChI=1S/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1

InChIKey:

KLGKDNQJTAVAQU-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc34)c2c1
OpenEye OEToolkits 2.0.7	CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl)O
CACTVS 3.385	CC(C)(O)c1ccc2cncc(NC(=O)[CH]3CCNc4ccc(Cl)cc34)c2c1
ACDLabs 12.01	CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2ccc(Cl)cc21
OpenEye OEToolkits 2.0.7	CC(C)(c1ccc2cncc(c2c1)NC(=O)C3CCNc4c3cc(cc4)Cl)O

Name:

(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-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).