BioLiP

PDB

BioLiP

PDB CCD ID:

KC9

Number of entries in BioLiP:

Chemical formula:

C22 H19 N5 O3

InChI:

InChI=1S/C22H19N5O3/c1-26-19(16(13-23-26)22(29)27-10-5-11-27)20(28)24-15-7-4-6-14(12-15)21-25-17-8-2-3-9-18(17)30-21/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28)

InChIKey:

CZDAVTCJJVIGRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cccc(c1)c1nc2ccccc2o1
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)c4nc5ccccc5o4
CACTVS 3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)c4oc5ccccc5n4

Name:

4-(azetidine-1-carbonyl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide

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).