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Summary Geometry Related PDB entries

A1BXR

Summary

Name:	1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
Formula:	C17 H21 N3 O2
Formal charge:	0
Formula weight:	299.368 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
OpenEye OEToolkits	3.1.0.0	1-[(3~{R})-3-azanylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methyl-quinolin-8-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO
InChI	InChI	1.06	InChI=1S/C17H21N3O2/c1-11-7-13(10-21)15-4-2-3-12(17(15)19-11)8-16(22)20-6-5-14(18)9-20/h2-4,7,14,21H,5-6,8-10,18H2,1H3/t14-/m1/s1
InChIKey	InChI	1.06	UTTANBJRNNPSJV-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(CO)c2cccc(CC(=O)N3CC[C@@H](N)C3)c2n1
SMILES	CACTVS	3.385	Cc1cc(CO)c2cccc(CC(=O)N3CC[CH](N)C3)c2n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(c2cccc(c2n1)CC(=O)N3CC[C@H](C3)N)CO
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(c2cccc(c2n1)CC(=O)N3CCC(C3)N)CO

249697

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