BioLiP

PDB

BioLiP

PDB CCD ID:

L10

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl N4 O

InChI:

InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13,24H,1-3H3,(H,22,26)/b23-18+

InChIKey:

PEGHHVFLTANTIZ-PTGBLXJZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)c3ccccc3
OpenEye OEToolkits 1.5.0	CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Cl)N(N1)c3ccccc3
ACDLabs 10.04	Clc1ccc(cc1)NC(=O)/N=C3\C=C(NN3c2ccccc2)C(C)(C)C

Name:

N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA

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).