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Summary Geometry Related PDB entries

DC7

Summary

Name:	4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
Formula:	C16 H22 N4 O S
Formal charge:	0
Formula weight:	318.437 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
OpenEye OEToolkits	2.0.6	4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C
InChI	InChI	1.03	InChI=1S/C16H22N4OS/c1-20(10-13-3-2-6-18-9-13)11-15-19-14(12-22-15)16(21)4-7-17-8-5-16/h2-3,6,9,12,17,21H,4-5,7-8,10-11H2,1H3
InChIKey	InChI	1.03	QKMHFIHZICPGSU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3
SMILES	CACTVS	3.385	CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O
SMILES	OpenEye OEToolkits	2.0.6	CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O

222624

數據於2024-07-17公開中

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