BioLiP

PDB

BioLiP

PDB CCD ID:

OU2

Number of entries in BioLiP:

Chemical formula:

C30 H38 N6 O3

InChI:

InChI=1S/C30H38N6O3/c1-2-32-30(39)26(18-15-21-9-5-3-6-10-21)35-28(37)23-16-13-22(14-17-23)19-33-29(38)25-20-34-36(27(25)31)24-11-7-4-8-12-24/h4,7-8,11-14,16-17,20-21,26H,2-3,5-6,9-10,15,18-19,31H2,1H3,(H,32,39)(H,33,38)(H,35,37)/t26-/m0/s1

InChIKey:

WJTJZDOMFKCYEA-SANMLTNESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
OpenEye OEToolkits 2.0.7	CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4
OpenEye OEToolkits 2.0.7	CCNC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4
CACTVS 3.385	CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2

Name:

5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

ChEMBL:

CHEMBL4756586

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).