BioLiP

PDB

BioLiP

PDB CCD ID:

U7H

Number of entries in BioLiP:

Chemical formula:

C27 H29 N5 O2

InChI:

InChI=1S/C27H29N5O2/c1-20-24(21-7-4-3-5-8-21)18-32(29-20)19-27(2,34)26(33)31-15-13-30(14-16-31)25-10-6-9-22-17-28-12-11-23(22)25/h3-12,17-18,34H,13-16,19H2,1-2H3/t27-/m0/s1

InChIKey:

NIAOQHXCKBVCFC-MHZLTWQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nn(C[C@](C)(O)C(=O)N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5
CACTVS 3.385	Cc1nn(C[C](C)(O)C(=O)N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5
OpenEye OEToolkits 2.0.7	Cc1c(cn(n1)C[C@@](C)(C(=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5
OpenEye OEToolkits 2.0.7	Cc1c(cn(n1)CC(C)(C(=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5

Name:

2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-1H-pyrazol-1-yl)propan-1-one;
(2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one

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).