BioLiP

PDB

BioLiP

PDB CCD ID:

LR0

Number of entries in BioLiP:

Chemical formula:

C16 H14 F N3 O2

InChI:

InChI=1S/C16H14FN3O2/c1-9(21)19-14-4-5-18-8-15(14)20-16(22)13-6-10-2-3-11(17)7-12(10)13/h2-5,7-8,13H,6H2,1H3,(H,20,22)(H,18,19,21)/t13-/m1/s1

InChIKey:

OVXVQSQKNSMPOY-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccncc1NC(=O)C2Cc3c2cc(cc3)F
CACTVS 3.385	CC(=O)Nc1ccncc1NC(=O)[C@@H]2Cc3ccc(F)cc23
CACTVS 3.385	CC(=O)Nc1ccncc1NC(=O)[CH]2Cc3ccc(F)cc23
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccncc1NC(=O)[C@@H]2Cc3c2cc(cc3)F
ACDLabs 12.01	O=C(Nc1cnccc1NC(C)=O)C1Cc2ccc(F)cc21

Name:

(7R)-N-(4-acetamidopyridin-3-yl)-4-fluorobicyclo[4.2.0]octa-1,3,5-triene-7-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).