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Summary Geometry Related PDB entries

RBP

Summary

Name:	(3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDINE
Synonyms:	TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPERIDINE
Formula:	C22 H22 Br N O
Formal charge:	0
Formula weight:	396.32 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R,4R)-4-(4-bromophenyl)-3-(naphthalen-2-ylmethoxy)piperidine
OpenEye OEToolkits	1.5.0	(3R,4R)-4-(4-bromophenyl)-3-(naphthalen-2-ylmethoxy)piperidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(cc1)C4CCNCC4OCc3cc2ccccc2cc3
SMILES_CANONICAL	CACTVS	3.341	Brc1ccc(cc1)[C@H]2CCNC[C@@H]2OCc3ccc4ccccc4c3
SMILES	CACTVS	3.341	Brc1ccc(cc1)[CH]2CCNC[CH]2OCc3ccc4ccccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)CO[C@H]3CNCC[C@@H]3c4ccc(cc4)Br
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)COC3CNCCC3c4ccc(cc4)Br
InChI	InChI	1.03	InChI=1S/C22H22BrNO/c23-20-9-7-18(8-10-20)21-11-12-24-14-22(21)25-15-16-5-6-17-3-1-2-4-19(17)13-16/h1-10,13,21-22,24H,11-12,14-15H2/t21-,22+/m1/s1
InChIKey	InChI	1.03	UHWXWBPDHHMNSG-YADHBBJMSA-N

222415

PDB entries from 2024-07-10

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