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Summary Geometry Related PDB entries

51Y

Summary

Name:	2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile
Formula:	C14 H17 Cl N2 O
Formal charge:	0
Formula weight:	264.751 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile
OpenEye OEToolkits	1.9.2	2-chloranyl-3-methyl-4-[[(1R,2R)-2-methyl-2-oxidanyl-cyclopentyl]amino]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C
InChI	InChI	1.03	InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1
InChIKey	InChI	1.03	CXFSVKGROITHRY-TZMCWYRMSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N
SMILES	CACTVS	3.385	Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)O

223532

數據於2024-08-07公開中

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