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Summary Geometry Related PDB entries

RBC

Summary

Name:	4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY)PIPERIDIN-4-YL]BENZYL 2-CHLOROBENZOATE
Formula:	C32 H32 Cl N O4
Formal charge:	0
Formula weight:	530.054 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)piperidin-4-yl]benzyl 2-chlorobenzoate
OpenEye OEToolkits	1.5.0	[4-[(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methyl 2-chlorobenzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccccc1C(=O)OCc2ccc(cc2)C5C(CNCC5OCc4cc3ccccc3cc4)COC
SMILES_CANONICAL	CACTVS	3.341	COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c4ccc(COC(=O)c5ccccc5Cl)cc4
SMILES	CACTVS	3.341	COC[CH]1CNC[CH](OCc2ccc3ccccc3c2)[CH]1c4ccc(COC(=O)c5ccccc5Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COC[C@@H]1CNC[C@@H]([C@H]1c2ccc(cc2)COC(=O)c3ccccc3Cl)OCc4ccc5ccccc5c4
SMILES	OpenEye OEToolkits	1.5.0	COCC1CNCC(C1c2ccc(cc2)COC(=O)c3ccccc3Cl)OCc4ccc5ccccc5c4
InChI	InChI	1.03	InChI=1S/C32H32ClNO4/c1-36-21-27-17-34-18-30(37-20-23-12-13-24-6-2-3-7-26(24)16-23)31(27)25-14-10-22(11-15-25)19-38-32(35)28-8-4-5-9-29(28)33/h2-16,27,30-31,34H,17-21H2,1H3/t27-,30-,31-/m0/s1
InChIKey	InChI	1.03	MDNCEOVGVRNOIK-NAYUSWPISA-N

223532

PDB entries from 2024-08-07

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