BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEM

Number of entries in BioLiP:

Chemical formula:

C14 H17 F N4 O2

InChI:

InChI=1S/C14H17FN4O2/c1-2-16-14(20)17-6-10-7-21-8-13-18-11-5-9(15)3-4-12(11)19(10)13/h3-5,10H,2,6-8H2,1H3,(H2,16,17,20)/t10-/m0/s1

InChIKey:

FIFQDMOPOWKGIR-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNC(=O)NCC1COCc2n1c3ccc(cc3n2)F
CACTVS 3.385	CCNC(=O)NC[CH]1COCc2nc3cc(F)ccc3n12
OpenEye OEToolkits 2.0.7	CCNC(=O)NC[C@H]1COCc2n1c3ccc(cc3n2)F
CACTVS 3.385	CCNC(=O)NC[C@H]1COCc2nc3cc(F)ccc3n12

Name:

1-ethyl-3-[[(4~{S})-8-fluoranyl-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea

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).