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Summary Geometry Related PDB entries

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Summary

Name:	methyl 4-[(2~{R})-3-ethanoyl-1-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-2-yl]benzoate
Formula:	C25 H24 N2 O5
Formal charge:	0
Formula weight:	432.468 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl 4-[(2~{R})-3-ethanoyl-1-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-2-yl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H24N2O5/c1-14-18(19-6-4-5-7-20(19)26-14)12-13-27-22(21(15(2)28)23(29)24(27)30)16-8-10-17(11-9-16)25(31)32-3/h4-11,22,26,29H,12-13H2,1-3H3/t22-/m1/s1
InChIKey	InChI	1.06	LIFGURQFZLMSDE-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc(cc1)[C@H]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O
SMILES	CACTVS	3.385	COC(=O)c1ccc(cc1)[CH]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c2ccccc2[nH]1)CCN3[C@@H](C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2ccccc2[nH]1)CCN3C(C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC

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건을2024-07-10부터공개중

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