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Summary Geometry Related PDB entries

T11

Summary

Name:	4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE
Formula:	C11 H12 F3 N3 O2
Formal charge:	0
Formula weight:	275.227 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[3-(trifluoromethyl)diaziridin-3-yl]-L-phenylalanine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-3-[4-[3-(trifluoromethyl)-1,2-diaziridin-3-yl]phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)Cc1ccc(cc1)C2(NN2)C(F)(F)F
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](Cc1ccc(cc1)C2(NN2)C(F)(F)F)C(O)=O
SMILES	CACTVS	3.341	N[CH](Cc1ccc(cc1)C2(NN2)C(F)(F)F)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C[C@@H](C(=O)O)N)C2(NN2)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC(C(=O)O)N)C2(NN2)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C11H12F3N3O2/c12-11(13,14)10(16-17-10)7-3-1-6(2-4-7)5-8(15)9(18)19/h1-4,8,16-17H,5,15H2,(H,18,19)/t8-/m0/s1
InChIKey	InChI	1.03	XCRAOXMHVJUSSJ-QMMMGPOBSA-N

249697

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