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Summary Geometry Related PDB entries

B35

Summary

Name:	4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
Formula:	C19 H19 F N4 O4
Formal charge:	0
Formula weight:	386.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
OpenEye OEToolkits	1.5.0	4-[(1S)-1-(3-fluoro-4-methoxy-phenyl)-2-(2-methoxy-5-nitro-phenyl)ethyl]-1H-imidazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1cc(c(OC)cc1)CC(c2nc(N)nc2)c3ccc(OC)c(F)c3
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1F)[C@H](Cc2cc(ccc2OC)[N+]([O-])=O)c3c[nH]c(N)n3
SMILES	CACTVS	3.341	COc1ccc(cc1F)[CH](Cc2cc(ccc2OC)[N+]([O-])=O)c3c[nH]c(N)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc(cc1C[C@@H](c2ccc(c(c2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1CC(c2ccc(c(c2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]
InChI	InChI	1.03	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	InChI	1.03	RFLOFHKRBGKCOB-AWEZNQCLSA-N

247536

PDB entries from 2026-01-14

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