BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBI

Number of entries in BioLiP:

Chemical formula:

C19 H13 F2 N5 O3

InChI:

InChI=1S/C19H13F2N5O3/c20-12-4-10(5-13(21)18(12)27)6-15-19(28)26(16(25-15)7-24-29)8-11-2-1-3-14-17(11)23-9-22-14/h1-7,9,27,29H,8H2,(H,22,23)/b15-6-,24-7+

InChIKey:

MWUNZPXNBRYTBM-LSGIWYNDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ON=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1Cc3cccc4nc[nH]c34
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1)nc[nH]2)CN3C(=N/C(=C\c4cc(c(c(c4)F)O)F)/C3=O)/C=N/O
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1)nc[nH]2)CN3C(=NC(=Cc4cc(c(c(c4)F)O)F)C3=O)C=NO
CACTVS 3.385	O\N=C\C1=NC(=C/c2cc(F)c(O)c(F)c2)\C(=O)N1Cc3cccc4nc[nH]c34

Name:

(5Z)-3-(3H-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(E)-hydroxyiminomethyl]imidazol-4-one

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).