A1A0U

(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol

Created:	2024-08-02
Last modified:	2025-04-09

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	11

2D diagram of A1A0U

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Chemical Component Summary
Name	(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
Systematic Name (OpenEye OEToolkits)	4-[(3~{R})-3-[(~{E})-~{N}-methoxy-~{C}-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol
Formula	C₂₄ H₃₂ N₂ O₃
Molecular Weight	396.522
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc2cc(ccc2c1)C(=N\OC)\C1CCCN(C1)C1CCC(O)CC1
SMILES	CACTVS	3.385	CON=C([CH]1CCCN(C1)[CH]2CC[CH](O)CC2)c3ccc4cc(OC)ccc4c3
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2cc(ccc2c1)C(=NOC)C3CCCN(C3)C4CCC(CC4)O
Canonical SMILES	CACTVS	3.385	CO\N=C(/[C@@H]1CCCN(C1)[C@H]2CC[C@@H](O)CC2)c3ccc4cc(OC)ccc4c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2cc(ccc2c1)/C(=N/OC)/[C@@H]3CCCN(C3)C4CCC(CC4)O
InChI	InChI	1.06	InChI=1S/C24H32N2O3/c1-28-23-12-7-17-14-19(6-5-18(17)15-23)24(25-29-2)20-4-3-13-26(16-20)21-8-10-22(27)11-9-21/h5-7,12,14-15,20-22,27H,3-4,8-11,13,16H2,1-2H3/b25-24-/t20-,21-,22+/m1/s1
InChIKey	InChI	1.06	HBEFVCXLBNQERU-VKIXPFCZSA-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.