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Summary Geometry Related PDB entries

A1H68

Summary

Name:	(1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
Formula:	C28 H39 N3 O6
Formal charge:	0
Formula weight:	513.626 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(1-methylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H39N3O6/c1-30-17-19(16-29-30)18-37-28(33)22-12-8-9-13-31(22)27(32)25(20-10-6-5-7-11-20)21-14-23(34-2)26(36-4)24(15-21)35-3/h14-17,20,22,25H,5-13,18H2,1-4H3/t22-,25-/m0/s1
InChIKey	InChI	1.06	AJBBOEPXPCJPNB-DHLKQENFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(C)c4
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4

223532

PDB entries from 2024-08-07

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