BioLiP

PDB

BioLiP

PDB CCD ID:

I5G

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl2 N4 O3

InChI:

InChI=1S/C23H20Cl2N4O3/c1-32-20-9-16-12(4-5-27-22(16)25)6-17(20)23(31)29-21(19-8-15(30)11-28-19)13-2-3-14(10-26)18(24)7-13/h2-7,9,15,19,21,28,30H,8,11H2,1H3,(H,29,31)/t15-,19+,21-/m0/s1

InChIKey:

UUZDBTHUOQZIJF-DLVCFXQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2c(ccnc2Cl)cc1C(=O)NC(c3ccc(c(c3)Cl)C#N)C4CC(CN4)O
CACTVS 3.385	COc1cc2c(Cl)nccc2cc1C(=O)N[CH]([CH]3C[CH](O)CN3)c4ccc(C#N)c(Cl)c4
CACTVS 3.385	COc1cc2c(Cl)nccc2cc1C(=O)N[C@H]([C@H]3C[C@H](O)CN3)c4ccc(C#N)c(Cl)c4
OpenEye OEToolkits 2.0.7	COc1cc2c(ccnc2Cl)cc1C(=O)N[C@@H](c3ccc(c(c3)Cl)C#N)[C@H]4C[C@@H](CN4)O

Name:

1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-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).