BioLiP

PDB

BioLiP

PDB CCD ID:

LBE

Number of entries in BioLiP:

Chemical formula:

C27 H33 N5 O2

InChI:

InChI=1S/C27H33N5O2/c28-25-24(19-31-32(25)23-11-5-2-6-12-23)27(34)30-18-21-13-15-22(16-14-21)26(33)29-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18,28H2,(H,29,33)(H,30,34)

InChIKey:

HXNUFFCHRIWTRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NCCCC4CCCCC4)N
CACTVS 3.385	Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)NCCCC3CCCCC3)c4ccccc4

Name:

5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

ChEMBL:

CHEMBL4436748

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).