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Summary Geometry Related PDB entries

11Y

Summary

Name:	5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid
Formula:	C22 H13 Br Cl N O5 S
Formal charge:	0
Formula weight:	518.764 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid
OpenEye OEToolkits	1.7.6	5-[(2R)-2-(4-bromanylthiophen-2-yl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2H-pyrrol-1-yl]-2-chloranyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(sc1)C3N(C(=O)C(O)=C3C(=O)c2ccccc2)c4cc(C(=O)O)c(Cl)cc4
InChI	InChI	1.03	InChI=1S/C22H13BrClNO5S/c23-12-8-16(31-10-12)18-17(19(26)11-4-2-1-3-5-11)20(27)21(28)25(18)13-6-7-15(24)14(9-13)22(29)30/h1-10,18,27H,(H,29,30)/t18-/m0/s1
InChIKey	InChI	1.03	CERSDUPIILKAJP-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1cc(ccc1Cl)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES	CACTVS	3.370	OC(=O)c1cc(ccc1Cl)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3cc(cs3)Br)c4ccc(c(c4)C(=O)O)Cl)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cc(cs3)Br)c4ccc(c(c4)C(=O)O)Cl)O

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