BioLiP

PDB

BioLiP

PDB CCD ID:

B35

Number of entries in BioLiP:

Chemical formula:

C19 H19 F N4 O4

InChI:

InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1

InChIKey:

RFLOFHKRBGKCOB-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)c1cc(c(OC)cc1)CC(c2nc(N)nc2)c3ccc(OC)c(F)c3
OpenEye OEToolkits 1.5.0	COc1ccc(cc1CC(c2ccc(c(c2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]
CACTVS 3.341	COc1ccc(cc1F)[CH](Cc2cc(ccc2OC)[N+]([O-])=O)c3c[nH]c(N)n3
OpenEye OEToolkits 1.5.0	COc1ccc(cc1C[C@@H](c2ccc(c(c2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]
CACTVS 3.341	COc1ccc(cc1F)[C@H](Cc2cc(ccc2OC)[N+]([O-])=O)c3c[nH]c(N)n3

Name:

4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

DrugBank:

DB07415

ZINC:

ZINC000039279920

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).