Chemical Components in the PDB

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RT0 : Summary

Code

RT0

One-letter code

P

Molecule name

(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-L-proline
OpenEye OEToolkits 1.9.2 (2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

Formula

C13 H13 F N4 O2

Formal charge

0

Molecular weight

276.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3
SMILES CACTVS 3.385 OC(=O)[CH]1C[CH](CN1)n2cc(nn2)c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2cn(nn2)C3CC(NC3)C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2cn(nn2)[C@H]3C[C@H](NC3)C(=O)O)F

IUPAC InChI

InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1

IUPAC InChI key

ZOARAQYNIFGSNI-QWRGUYRKSA-N

Is part of

TDV
RT0

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PRO

Defined at

2013-04-23

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned