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Summary Geometry Related PDB entries

01C

Summary

Name:	(4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one
Formula:	C13 H11 F5 N2 O
Formal charge:	0
Formula weight:	306.231 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one
OpenEye OEToolkits	1.7.0	(4S)-4-azanyl-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C(F)(F)C(=O)C(N)Cc2c1ccccc1nc2
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)(F)F
SMILES	CACTVS	3.370	N[CH](Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)C(C(F)(F)F)(F)F)N
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)c(c[nH]2)CC(C(=O)C(C(F)(F)F)(F)F)N
InChI	InChI	1.03	InChI=1S/C13H11F5N2O/c14-12(15,13(16,17)18)11(21)9(19)5-7-6-20-10-4-2-1-3-8(7)10/h1-4,6,9,20H,5,19H2/t9-/m0/s1
InChIKey	InChI	1.03	QYKXWMAKGPHAGR-VIFPVBQESA-N

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