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Summary Geometry Related PDB entries

5BH

Summary

Name:	(2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
Formula:	C29 H43 N3 O6
Formal charge:	0
Formula weight:	529.668 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
OpenEye OEToolkits	1.9.2	(2S)-N-(1-aminocarbonylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCCC1(C(=O)N)NC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
InChI	InChI	1.03	InChI=1S/C29H43N3O6/c1-36-22-17-20(18-23(37-2)25(22)38-3)24(19-11-5-4-6-12-19)27(34)32-16-10-7-13-21(32)26(33)31-29(28(30)35)14-8-9-15-29/h17-19,21,24H,4-16H2,1-3H3,(H2,30,35)(H,31,33)/t21-,24-/m0/s1
InChIKey	InChI	1.03	CLJLSNLSXOZRQP-URXFXBBRSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(N)=O
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)NC4(CCCC4)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(=O)N
SMILES	OpenEye OEToolkits	1.9.2	COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)NC4(CCCC4)C(=O)N

227111

數據於2024-11-06公開中

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