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Summary Geometry Related PDB entries

A1BGP

Summary

Name:	{2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl}[(3S)-3-(pyridin-3-yl)pyrrolidin-1-yl]methanone
Formula:	C18 H22 N4 O S
Formal charge:	0
Formula weight:	342.458 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	{2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl}[(3S)-3-(pyridin-3-yl)pyrrolidin-1-yl]methanone
OpenEye OEToolkits	3.1.0.0	[2-[(3~{S})-piperidin-3-yl]-1,3-thiazol-4-yl]-[(3~{R})-3-pyridin-3-ylpyrrolidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(c1csc(n1)C1CNCCC1)N1CCC(C1)c1cccnc1
InChI	InChI	1.06	InChI=1S/C18H22N4OS/c23-18(16-12-24-17(21-16)14-4-2-7-20-10-14)22-8-5-15(11-22)13-3-1-6-19-9-13/h1,3,6,9,12,14-15,20H,2,4-5,7-8,10-11H2
InChIKey	InChI	1.06	HJDDUPBBJQPCON-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CC[C@@H](C1)c2cccnc2)c3csc(n3)[C@H]4CCCNC4
SMILES	CACTVS	3.385	O=C(N1CC[CH](C1)c2cccnc2)c3csc(n3)[CH]4CCCNC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cnc1)[C@H]2CCN(C2)C(=O)c3csc(n3)[C@H]4CCCNC4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cnc1)C2CCN(C2)C(=O)c3csc(n3)C4CCCNC4

249697

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