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- ChemComp-RT0: (2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: RT0
NameName: (2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

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Chemical information

Composition
Formula: C13H13FN4O2 / Number of atoms: 33 / Formula weight: 276.266 / Formal charge: 0
Others

4bcd

PRO

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: P / Three letter code: RT0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BCD / Parent comp.: PRO
History
Create componentApr 23, 2013
Initial releaseMay 1, 2013
Modify descriptorSep 5, 2014
Modify one letter codeOct 7, 2019
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1c2cn(nn2)[C@H]3C[C@H](NC3)C(=O)O)F

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ZOARAQYNIFGSNI-QWRGUYRKSA-N

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SYSTEMATIC NAME

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

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PDB entries

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