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Summary Geometry Related PDB entries

A1BXS

Summary

Name:	1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
Formula:	C18 H23 N3 O2
Formal charge:	0
Formula weight:	313.394 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO
InChI	InChI	1.06	InChI=1S/C18H23N3O2/c1-12-7-15(11-22)16-4-2-3-14(18(16)20-12)8-17(23)21-6-5-13(9-19)10-21/h2-4,7,13,22H,5-6,8-11,19H2,1H3/t13-/m0/s1
InChIKey	InChI	1.06	LTNTUVLYAZVEDA-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(CO)c2cccc(CC(=O)N3CC[C@@H](CN)C3)c2n1
SMILES	CACTVS	3.385	Cc1cc(CO)c2cccc(CC(=O)N3CC[CH](CN)C3)c2n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(c2cccc(c2n1)CC(=O)N3CC[C@H](C3)CN)CO
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(c2cccc(c2n1)CC(=O)N3CCC(C3)CN)CO

249697

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