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Summary Geometry Related PDB entries

FHE

Summary

Name:	2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-oxidanylidene-propyl]-4-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C22 H20 N4 O7
Formal charge:	0
Formula weight:	452.417 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-oxidanylidene-propyl]-4-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H20N4O7/c1-13(27)20(23)21-24-17(22(30)25(21)11-19(28)29)10-14-6-8-16(9-7-14)33-12-15-4-2-3-5-18(15)26(31)32/h2-10,20H,11-12,23H2,1H3,(H,28,29)/b17-10-/t20-/m0/s1
InChIKey	InChI	1.03	KREAIPAPYKOQTE-PSXSOWLISA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)[C@H](N)C1=NC(=C/c2ccc(OCc3ccccc3[N+]([O-])=O)cc2)\C(=O)N1CC(O)=O
SMILES	CACTVS	3.385	CC(=O)[CH](N)C1=NC(=Cc2ccc(OCc3ccccc3[N+]([O-])=O)cc2)C(=O)N1CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)[C@@H](C1=N/C(=C\c2ccc(cc2)OCc3ccccc3[N+](=O)[O-])/C(=O)N1CC(=O)O)N
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)C(C1=NC(=Cc2ccc(cc2)OCc3ccccc3[N+](=O)[O-])C(=O)N1CC(=O)O)N

222415

건을2024-07-10부터공개중

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