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Summary Geometry Related PDB entries

NE5

Summary

Name:	5-[(2~{R})-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid
Formula:	C24 H16 N2 O8
Formal charge:	1
Formula weight:	460.392 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[(2~{R})-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
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)/q+1/t20-/m1/s1
InChIKey	InChI	1.03	JFULNDGRPQGBFO-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(ccc1O)N2[C@H](c3ccc(cc3)[N+](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N+](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	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	2.0.7	c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)=O)c4ccc(c(c4)C(=O)O)O)O

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