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Summary Geometry Related PDB entries

TF1

Summary

Name:	4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE
Formula:	C18 H20 F3 N3 O3
Formal charge:	0
Formula weight:	383.365 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-({(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile
OpenEye OEToolkits	1.5.0	4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]piperazin-1-yl]carbonylbenzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(C#N)cc1)N2CC(N(C(=O)C(O)(C)C(F)(F)F)CC2C)C
SMILES_CANONICAL	CACTVS	3.341	C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F
SMILES	CACTVS	3.341	C[CH]1CN([CH](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C](C)(O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N
SMILES	OpenEye OEToolkits	1.5.0	CC1CN(C(CN1C(=O)C(C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N
InChI	InChI	1.03	InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1
InChIKey	InChI	1.03	IWFSHKKFDSWNLZ-BWACUDIHSA-N

222415

PDB entries from 2024-07-10

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