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TPI : Summary

Code

TPI

One-letter code

X

Molecule name

4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}carbonyl)-L-alpha-glutamine
OpenEye OEToolkits 1.5.0 (4S)-5-amino-4-[[6-(difluoro-phosphono-methyl)naphthalen-2-yl]carbonylamino]-5-oxo-pentanoic acid

Formula

C17 H17 F2 N2 O7 P

Formal charge

0

Molecular weight

430.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)C(NC(=O)c1ccc2c(c1)ccc(c2)C(F)(F)P(=O)(O)O)CCC(=O)O
SMILES CACTVS 3.341 NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N

IUPAC InChI

InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1

IUPAC InChI key

OWWCIKSGGKYNHT-ZDUSSCGKSA-N
TPI

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned