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- ChemComp-739: 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METHYL}PENTYLO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 739
NameName: 2(S)-{2(S)-[2(R)-amino-3-mercapto]propylamino-3(S)-methyl}pentyloxy-3-phenylpropionylmethionine sulfone
Synonyms: L-739,750

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Chemical information

Composition
Formula: C23H39N3O6S2 / Number of atoms: 73 / Formula weight: 517.702 / Formal charge: 0
Others

1jcq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 739 / Model coordinates PDB-ID: 1JCQ
History
Create componentJun 14, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=S(=O)(C)CCC(C(=O)O)NC(=O)C(OCC(NCC(N)CS)C(C)CC)Cc1ccccc1
CACTVS 3.341CC[CH](C)[CH](CO[CH](Cc1ccccc1)C(=O)N[CH](CC[S](C)(=O)=O)C(O)=O)NC[CH](N)CS
OpenEye OEToolkits 1.5.0CCC(C)C(COC(Cc1ccccc1)C(=O)NC(CCS(=O)(=O)C)C(=O)O)NCC(CS)N

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S](C)(=O)=O)C(O)=O)NC[C@@H](N)CS
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O)NC[C@H](CS)N

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InChI

InChI 1.03InChI=1S/C23H39N3O6S2/c1-4-16(2)20(25-13-18(24)15-33)14-32-21(12-17-8-6-5-7-9-17)22(27)26-19(23(28)29)10-11-34(3,30)31/h5-9,16,18-21,25,33H,4,10-15,24H2,1-3H3,(H,26,27)(H,28,29)/t16-,18+,19-,20+,21-/m0/s1

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InChIKey

InChI 1.03SIEXHGZWGJLLAC-OSTWSGHESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-1jcq:
CRYSTAL STRUCTURE OF HUMAN PROTEIN FARNESYLTRANSFERASE COMPLEXED WITH FARNESYL DIPHOSPHATE AND THE PEPTIDOMIMETIC INHIBITOR L-739,750

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