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Summary Geometry Related PDB entries

GKK

Summary

Name:	2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
Formula:	C20 H19 Cl F3 N3
Formal charge:	0
Formula weight:	393.833 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
OpenEye OEToolkits	1.5.0	2-chloro-4-[[(1S,3S)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1c(cccc1)CN(c2ccc(C#N)c(Cl)c2)C3CCN(C)C3
SMILES_CANONICAL	CACTVS	3.341	CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3
SMILES	CACTVS	3.341	CN1CC[CH](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@]1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N
SMILES	OpenEye OEToolkits	1.5.0	CN1CCC(C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N
InChI	InChI	1.03	InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKey	InChI	1.03	HMOAZJHSXXENHE-KRWDZBQOSA-N

223532

數據於2024-08-07公開中

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