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Summary Geometry Related PDB entries

9NM

Summary

Name:	(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide
Formula:	C22 H29 F N2 O2
Formal charge:	0
Formula weight:	372.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide
OpenEye OEToolkits	2.0.6	(~{E})-~{N}-cyclohexyl-~{N}-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCCCC1N(C(=O)NC2CCCCC2)C(=O)\C=C\c3ccc(F)cc3
InChI	InChI	1.03	InChI=1S/C22H29FN2O2/c23-18-14-11-17(12-15-18)13-16-21(26)25(20-9-5-2-6-10-20)22(27)24-19-7-3-1-4-8-19/h11-16,19-20H,1-10H2,(H,24,27)/b16-13+
InChIKey	InChI	1.03	GUDFNCYAKAJWRN-DTQAZKPQSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3
SMILES	CACTVS	3.385	Fc1ccc(cc1)C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F

222415

数据于2024-07-10公开中

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