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Summary Geometry Related PDB entries

CW8

Summary

Name:	(2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile
Formula:	C13 H20 F N3 O
Formal charge:	0
Formula weight:	253.316 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile
OpenEye OEToolkits	2.0.7	(2~{S},4~{S})-1-[(2~{S})-2-azanyl-2-cyclohexyl-ethanoyl]-4-fluoranyl-pyrrolidine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC1CC(C#N)N(C1)C(=O)C(N)C1CCCCC1
InChI	InChI	1.03	InChI=1S/C13H20FN3O/c14-10-6-11(7-15)17(8-10)13(18)12(16)9-4-2-1-3-5-9/h9-12H,1-6,8,16H2/t10-,11-,12-/m0/s1
InChIKey	InChI	1.03	PITTXTFNBYNBSG-SRVKXCTJSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](F)C[C@H]2C#N
SMILES	CACTVS	3.385	N[CH](C1CCCCC1)C(=O)N2C[CH](F)C[CH]2C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CCC(CC1)[C@@H](C(=O)N2C[C@H](C[C@H]2C#N)F)N
SMILES	OpenEye OEToolkits	2.0.7	C1CCC(CC1)C(C(=O)N2CC(CC2C#N)F)N

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