BioLiP

PDB

BioLiP

PDB CCD ID:

19A

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O

InChI:

InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)

InChIKey:

OPBUUQBZKJSWTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)C(=O)c1cc(c[nH]1)c2c(c[nH]n2)c3ccccc3
CACTVS 3.341	CN(C)C(=O)c1[nH]cc(c1)c2n[nH]cc2c3ccccc3
ACDLabs 10.04	O=C(N(C)C)c3cc(c2nncc2c1ccccc1)cn3

Name:

N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

ChEMBL:

CHEMBL219841

DrugBank:

DB06877

ZINC:

ZINC000020149026

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).