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Summary Geometry Related PDB entries

QEM

Summary

Name:	4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
Formula:	C22 H29 N O2
Formal charge:	0
Formula weight:	339.471 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
OpenEye OEToolkits	1.7.0	4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)C(O)C(CN2CCC(CC2)Cc3ccccc3)C
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](CN1CC[C@H](CC1)Cc2ccccc2)[C@@H](O)c3ccc(O)cc3
SMILES	CACTVS	3.370	C[CH](CN1CC[CH](CC1)Cc2ccccc2)[CH](O)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[C@@H](CN1CCC(CC1)Cc2ccccc2)[C@H](c3ccc(cc3)O)O
SMILES	OpenEye OEToolkits	1.7.0	CC(CN1CCC(CC1)Cc2ccccc2)C(c3ccc(cc3)O)O
InChI	InChI	1.03	InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
InChIKey	InChI	1.03	WVZSEUPGUDIELE-HTAPYJJXSA-N

221051

PDB entries from 2024-06-12

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