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Summary Geometry Related PDB entries

YR1

Summary

Name:	2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid
Formula:	C24 H16 N2 O8
Formal charge:	0
Formula weight:	460.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(2S)-3-benzoyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-hydroxybenzoic acid
OpenEye OEToolkits	1.7.0	2-hydroxy-5-[(2S)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-(phenylcarbonyl)-2H-pyrrol-1-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccc(cc1)C3C(=C(O)C(=O)N3c2ccc(O)c(C(=O)O)c2)C(=O)c4ccccc4
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1cc(ccc1O)N2[C@@H](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES	CACTVS	3.370	OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)[N+](=O)[O-])c4ccc(c(c4)C(=O)O)O)O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])c4ccc(c(c4)C(=O)O)O)O
InChI	InChI	1.03	InChI=1S/C24H16N2O8/c27-18-11-10-16(12-17(18)24(31)32)25-20(13-6-8-15(9-7-13)26(33)34)19(22(29)23(25)30)21(28)14-4-2-1-3-5-14/h1-12,20,27,29H,(H,31,32)/t20-/m0/s1
InChIKey	InChI	1.03	SHWIONPIUOUFNT-FQEVSTJZSA-N

224931

数据于2024-09-11公开中

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