Chemical Components in the PDB

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715 : Summary

Code

715

One-letter code

X

Molecule name

(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE

Synonyms

Sitagliptin

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
OpenEye OEToolkits 1.5.0 (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

Formula

C16 H15 F6 N5 O

Formal charge

0

Molecular weight

407.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(c(F)cc1F)CC(N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
SMILES CACTVS 3.341 N[CH](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F
SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N
Canonical SMILES CACTVS 3.341 N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N

IUPAC InChI

InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1

IUPAC InChI key

MFFMDFFZMYYVKS-SECBINFHSA-N
715

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned