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- ChemComp-JZT: (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZT
NameName: (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4] ...Name: (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide

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Chemical information

Composition
Formula: C39H64N6O7 / Number of atoms: 116 / Formula weight: 728.961 / Formal charge: 0
Others

3knx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KNX
History
Create componentDec 8, 2009
Modify descriptorJun 4, 2011
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

CACTVS 3.352CC(C)(C)[CH](CN1C(=O)CC(C)(C)CC1=O)NC(=O)N[CH]2CCCCCCCCC[CH](NC(=O)[CH]3[CH]4[CH](CN3C2=O)C4(C)C)[CH](O)C(=O)NCC=C
OpenEye OEToolkits 1.7.0CC1(CC(=O)N(C(=O)C1)CC(C(C)(C)C)NC(=O)NC2CCCCCCCCCC(NC(=O)C3C4C(C4(C)C)CN3C2=O)C(C(=O)NCC=C)O)C

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SMILES CANONICAL

CACTVS 3.352CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)[C@@H](O)C(=O)NCC=C
OpenEye OEToolkits 1.7.0CC1(CC(=O)N(C(=O)C1)C[C@H](C(C)(C)C)NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C2=O)[C@H](C(=O)NCC=C)O)C

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InChI

InChI 1.03InChI=1S/C39H64N6O7/c1-9-19-40-34(50)32(48)25-17-15-13-11-10-12-14-16-18-26(35(51)45-22-24-30(39(24,7)8)31(45)33(49)41-25)42-36(52)43-27(37(2,3)4)23-44-28(46)20-38(5,6)21-29(44)47/h9,24-27,30-32,48H,1,10-23H2,2-8H3,(H,40,50)(H,41,49)(H2,42,43,52)/t24-,25-,26-,27+,30-,31-,32+/m0/s1

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InChIKey

InChI 1.03OCBUWZICDFQHBN-MHXQYHMZSA-N

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PDB entries

Showing all 1 items

PDB-3knx:
HCV NS3 protease domain with P1-P3 macrocyclic ketoamide inhibitor

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