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- ChemComp-BN6: (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROX... -

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Basic information

EntryDatabase: PDB chemical components / ID: BN6
NameName: (2S,8R,9S,15S)-15-cyclohexyl-9,12-bis(cyclopropylmethyl)-8-hydroxy-20-methyl-4,7,11,14,17-pentaoxo-2-phenyl-18-oxa-3,6,10,12,13,16-hexaazahenicosan-1-oic acid

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Chemical information

Composition
Formula: C35H52N6O9 / Number of atoms: 102 / Formula weight: 700.822 / Formal charge: 0
Others

2f9v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BN6 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2F9V
History
Create componentJan 2, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=C(NC(C(O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)CC2CC2)N(NC(=O)C(NC(=O)OCC(C)C)C3CCCCC3)CC4CC4
CACTVS 3.341CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[CH](CC3CC3)[CH](O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)COC(=O)NC(C1CCCCC1)C(=O)NN(CC2CC2)C(=O)NC(CC3CC3)C(C(=O)NCC(=O)NC(c4ccccc4)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@@H](O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@H](C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C35H52N6O9/c1-21(2)20-50-35(49)39-28(24-9-5-3-6-10-24)31(44)40-41(19-23-15-16-23)34(48)37-26(17-22-13-14-22)30(43)32(45)36-18-27(42)38-29(33(46)47)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26,28-30,43H,3,5-6,9-10,13-20H2,1-2H3,(H,36,45)(H,37,48)(H,38,42)(H,39,49)(H,40,44)(H,46,47)/t26-,28-,29-,30+/m0/s1

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InChIKey

InChI 1.03PLFWZBVXDUFZCY-ZVVXMFRTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-({N-[(2R,3S,9S)-9-cyclohexyl-3,6-bis(cyclopropylmethyl)-2-hydroxy-14-methyl-5,8,11-trioxo-12-oxa-4,6,7,10-tetraazapentadecan-1-oyl]glycyl}amino)(phenyl)ethanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[2-[[(2R,3S)-3-[[[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-(cyclopropylmethyl)carbamoyl]amino]-4-cyclopropyl-2-hydroxy-butanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid

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PDB entries

Showing all 1 items

PDB-2f9v:
HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with P1 and P2 cyclopropylalannines

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