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- ChemComp-TG0: (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: TG0
NameName: (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C24H26N4O3S / Number of atoms: 58 / Formula weight: 450.553 / Formal charge: 0
Others

4b9k

Type: non-polymer / PDB classification: HETAIN / Three letter code: TG0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B9K
History
Create componentSep 5, 2012
Other modificationSep 24, 2012
Initial releaseOct 19, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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(c1cccc(N)c1C)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)c4cccc(N)c4C)cc2
OpenEye OEToolkits 1.9.2Cc1c(cccc1N)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)c4cccc(N)c4C)cc2
OpenEye OEToolkits 1.9.2Cc1c(cccc1N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O

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InChI

InChI 1.03InChI=1S/C24H26N4O3S/c1-14-19(4-3-5-20(14)25)24(31)28-12-18(29)10-21(28)23(30)26-11-16-6-8-17(9-7-16)22-15(2)27-13-32-22/h3-9,13,18,21,29H,10-12,25H2,1-2H3,(H,26,30)/t18-,21+/m1/s1

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InChIKey

InChI 1.03AFUSGLDYQSDIEU-NQIIRXRSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
OpenEye OEToolkits 1.9.2(2S,4R)-1-(3-azanyl-2-methyl-phenyl)carbonyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4b9k:
pVHL-ELOB-ELOC complex_(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide bound

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