BioLiP

PDB

BioLiP

PDB CCD ID:

SDV

Number of entries in BioLiP:

Chemical formula:

C21 H17 F N4 O2

InChI:

InChI=1S/C21H17FN4O2/c22-15-7-2-4-10-19(15)26-18-11-5-9-16(14(18)12-23-26)24-21(27)20-13-6-1-3-8-17(13)25-28-20/h1-4,6-8,10,12,16H,5,9,11H2,(H,24,27)/t16-/m1/s1

InChIKey:

KVYFUACEMBMTLM-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(on2)C(=O)N[C@@H]3CCCc4c3cnn4c5ccccc5F
CACTVS 3.385	Fc1ccccc1n2ncc3[CH](CCCc23)NC(=O)c4onc5ccccc45
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(on2)C(=O)NC3CCCc4c3cnn4c5ccccc5F
CACTVS 3.385	Fc1ccccc1n2ncc3[C@@H](CCCc23)NC(=O)c4onc5ccccc45

Name:

N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-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).