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Summary Geometry Related PDB entries

1DL

Summary

Name:	5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-methylbenzoic acid
Formula:	C23 H16 Br N O5 S
Formal charge:	0
Formula weight:	498.346 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-methylbenzoic acid
OpenEye OEToolkits	1.7.6	5-[(2R)-2-(4-bromanylthiophen-2-yl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2H-pyrrol-1-yl]-2-methyl-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(cc4)C
InChI	InChI	1.03	InChI=1S/C23H16BrNO5S/c1-12-7-8-15(10-16(12)23(29)30)25-19(17-9-14(24)11-31-17)18(21(27)22(25)28)20(26)13-5-3-2-4-6-13/h2-11,19,27H,1H3,(H,29,30)/t19-/m0/s1
InChIKey	InChI	1.03	YQDONULRFRLRSB-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1C(O)=O)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES	CACTVS	3.370	Cc1ccc(cc1C(O)=O)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1C(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccccc3)c4cc(cs4)Br
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1C(=O)O)N2C(C(=C(C2=O)O)C(=O)c3ccccc3)c4cc(cs4)Br

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數據於2024-10-09公開中

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