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Summary Geometry Related PDB entries

BF9

Summary

Name:	[(4Z)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Formula:	C22 H21 N3 O5
Formal charge:	0
Formula weight:	407.419 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(4Z)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
OpenEye OEToolkits	2.0.6	2-[(4~{Z})-2-[(1~{R},2~{S})-1-azanyl-2-oxidanyl-propyl]-5-oxidanylidene-4-[[4-(phenylcarbonyl)phenyl]methylidene]imidazol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1C(c3ccc(\C=C2\C(N(C(C(C(O)C)N)=N2)CC(=O)O)=O)cc3)=O
InChI	InChI	1.03	InChI=1S/C22H21N3O5/c1-13(26)19(23)21-24-17(22(30)25(21)12-18(27)28)11-14-7-9-16(10-8-14)20(29)15-5-3-2-4-6-15/h2-11,13,19,26H,12,23H2,1H3,(H,27,28)/b17-11-/t13-,19-/m0/s1
InChIKey	InChI	1.03	QQKMSEAMLFRSCX-GBQBQLPHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](O)[C@H](N)C1=NC(=C/c2ccc(cc2)C(=O)c3ccccc3)\C(=O)N1CC(O)=O
SMILES	CACTVS	3.385	C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]([C@@H](C1=N/C(=C\c2ccc(cc2)C(=O)c3ccccc3)/C(=O)N1CC(=O)O)N)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C(C1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(=O)O)N)O

223532

PDB entries from 2024-08-07

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