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Summary Geometry Related PDB entries

QJK

Summary

Name:	5-[(2~{R})-3-(4-chlorophenyl)carbonyl-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid
Formula:	C24 H15 Cl N2 O8
Formal charge:	0
Formula weight:	494.838 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H15ClN2O8/c25-14-5-1-13(2-6-14)21(29)19-20(12-3-7-15(8-4-12)27(34)35)26(23(31)22(19)30)16-9-10-18(28)17(11-16)24(32)33/h1-11,20,28,30H,(H,32,33)/t20-/m1/s1
InChIKey	InChI	1.03	JNIFVXVQHFKKPJ-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)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1[C@@H]2C(=C(C(=O)N2c3ccc(c(c3)C(=O)O)O)O)C(=O)c4ccc(cc4)Cl)N(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2C(=C(C(=O)N2c3ccc(c(c3)C(=O)O)O)O)C(=O)c4ccc(cc4)Cl)N(=O)=O

222415

数据于2024-07-10公开中

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