A1AZJ

(3S)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic acid

Created:	2024-07-18
Last modified:	2025-05-07

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1 entries where A1AZJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	1
Bond Count	75
Aromatic Bond Count	18

2D diagram of A1AZJ

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Chemical Component Summary
Name	(3S)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3~{S})-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid
Formula	C₃₀ H₃₅ N O₆
Molecular Weight	505.602
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc(cc1)C(OCCN1CCCC(C1)C(=O)O)(c1ccc(OC)cc1)c1ccc(OC)cc1
SMILES	CACTVS	3.385	COc1ccc(cc1)C(OCCN2CCC[CH](C2)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C(c2ccc(cc2)OC)(c3ccc(cc3)OC)OCCN4CCCC(C4)C(=O)O
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)C(OCCN2CCC[C@@H](C2)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C(c2ccc(cc2)OC)(c3ccc(cc3)OC)OCCN4CCC[C@@H](C4)C(=O)O
InChI	InChI	1.06	InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1
InChIKey	InChI	1.06	VDLDUZLDZBVOAS-QFIPXVFZSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.