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- ChemComp-MDL: [DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAFLUORO-3-OX... -

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Basic information

EntryDatabase: PDB chemical components / ID: MDL
NameName: [dehydroxy-N-methyl-tyrosyl-prolinyl]-[4,4,5,5,5-pentafluoro-3-oxy-1-[3-indolyl]-pent-2-yl]amine

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Chemical information

Composition
Formula: C28H29F5N4O3 / Number of atoms: 69 / Formula weight: 564.547 / Formal charge: 0
Others

1ad8

ZAE

PRO

01C

Type: peptide-like / PDB classification: HETAIN / Three letter code: MDL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1AD8 / Subcomponent: ZAE, PRO, 01C
History
Create componentJul 8, 1999
Modify subcomponent listFeb 22, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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(NC(C(=O)C(F)(F)C(F)(F)F)Cc2c1ccccc1nc2)C4N(C(=O)C(NC)Cc3ccccc3)CCC4
CACTVS 3.370CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F
OpenEye OEToolkits 1.7.0CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F

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SMILES CANONICAL

CACTVS 3.370CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F
OpenEye OEToolkits 1.7.0CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F

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InChI

InChI 1.03InChI=1S/C28H29F5N4O3/c1-34-22(14-17-8-3-2-4-9-17)26(40)37-13-7-12-23(37)25(39)36-21(24(38)27(29,30)28(31,32)33)15-18-16-35-20-11-6-5-10-19(18)20/h2-6,8-11,16,21-23,34-35H,7,12-15H2,1H3,(H,36,39)/t21-,22+,23-/m0/s1

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InChIKey

InChI 1.03WFJABZVISMTOSO-ZRBLBEILSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-D-phenylalanyl-N-[(2S)-4,4,5,5,5-pentafluoro-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-L-prolinamide
OpenEye OEToolkits 1.7.0(2S)-1-[(2R)-2-(methylamino)-3-phenyl-propanoyl]-N-[(2S)-4,4,5,5,5-pentafluoro-1-(1H-indol-3-yl)-3-oxo-pentan-2-yl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1ad8:
COMPLEX OF THROMBIN WITH AND INHIBITOR CONTAINING A NOVEL P1 MOIETY

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