BioLiP

PDB

BioLiP

PDB CCD ID:

03K

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O2

InChI:

InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)

InChIKey:

HGEJNHUGVPFHIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3
CACTVS 3.370	NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
OpenEye OEToolkits 1.7.0	c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3

Name:

N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide

ChEMBL:

CHEMBL325606

ZINC:

ZINC000013580440

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).