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Summary Geometry Related PDB entries

A2T

Summary

Name:	N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE
Formula:	C35 H48 N4 O
Formal charge:	0
Formula weight:	540.782 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[1-(3-methylbutyl)piperidin-4-yl]-N-{4-[methyl(pyridin-4-yl)amino]benzyl}-4-pentylbenzamide
OpenEye OEToolkits	1.5.0	N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(methyl-pyridin-4-yl-amino)phenyl]methyl]-4-pentyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(cc1)CCCCC)N(C2CCN(CCC(C)C)CC2)Cc4ccc(N(c3ccncc3)C)cc4
SMILES_CANONICAL	CACTVS	3.341	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CCC(C)C)CC4
SMILES	CACTVS	3.341	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CCC(C)C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4)CCC(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4)CCC(C)C
InChI	InChI	1.03	InChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3
InChIKey	InChI	1.03	WRFRQUOWNCJODU-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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