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Summary Geometry Related PDB entries

YEQ

Summary

Name:	4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol
Formula:	C17 H21 N3 O
Formal charge:	0
Formula weight:	283.368 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol
OpenEye OEToolkits	2.0.7	4-[(3~{R})-1-[(1~{R})-1-pyrimidin-2-ylethyl]piperidin-3-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(c1ncccn1)N1CCCC(C1)c1ccc(O)cc1
InChI	InChI	1.06	InChI=1S/C17H21N3O/c1-13(17-18-9-3-10-19-17)20-11-2-4-15(12-20)14-5-7-16(21)8-6-14/h3,5-10,13,15,21H,2,4,11-12H2,1H3/t13-,15+/m1/s1
InChIKey	InChI	1.06	JDCMEPNJYDYSCB-HIFRSBDPSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N1CCC[C@@H](C1)c2ccc(O)cc2)c3ncccn3
SMILES	CACTVS	3.385	C[CH](N1CCC[CH](C1)c2ccc(O)cc2)c3ncccn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ncccn1)N2CCC[C@@H](C2)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ncccn1)N2CCCC(C2)c3ccc(cc3)O

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PDB entries from 2024-09-11

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