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Summary Geometry Related PDB entries

A1E30

Summary

Name:	[(2~{S},3~{R})-2-(dimethylamino)-6-methoxy-7-methyl-3-oxidanyl-5,8-bis(oxidanylidene)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
Formula:	C17 H21 N3 O6
Formal charge:	0
Formula weight:	363.365 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(2~{S},3~{R})-2-(dimethylamino)-6-methoxy-7-methyl-3-oxidanyl-5,8-bis(oxidanylidene)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]indol-4-yl]methyl carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H21N3O6/c1-7-13(21)12-10(15(23)16(7)25-4)8(6-26-17(18)24)11-14(22)9(19(2)3)5-20(11)12/h9,14,22H,5-6H2,1-4H3,(H2,18,24)/t9-,14+/m0/s1
InChIKey	InChI	1.06	DNKFUANDGKEVCZ-LKFCYVNXSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1=C(C)C(=O)c2n3C[C@@H]([C@@H](O)c3c(COC(N)=O)c2C1=O)N(C)C
SMILES	CACTVS	3.385	COC1=C(C)C(=O)c2n3C[CH]([CH](O)c3c(COC(N)=O)c2C1=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@H]3O)N(C)C)COC(=O)N)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3O)N(C)C)COC(=O)N)OC

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