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- ChemComp-9H7: tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9H7
NameName: tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a- ...Name: tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate

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Chemical information

Composition
Formula: C38H46N6O8S2 / Number of atoms: 100 / Formula weight: 778.937 / Formal charge: 0
Others

5vp9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9H7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VP9
History
Create componentMay 11, 2017
Initial releaseJun 21, 2017
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 12.01c3(c1cccs1)c(nc2ccccc2n3)OC4CN5C(C4)C(NC6(C(C=CCCCCCC(C5=O)NC(=O)OC(C)(C)C)C6)C(NS(C7CC7)(=O)=O)=O)=O
CACTVS 3.385CC(C)(C)OC(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)Oc4nc5ccccc5nc4c6sccc6)C(=O)N[S](=O)(=O)C7CC7
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)Oc4c(nc5ccccc5n4)c6cccs6)C(=O)NS(=O)(=O)C7CC7

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5ccccc5nc4c6sccc6)C(=O)N[S](=O)(=O)C7CC7
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4c(nc5ccccc5n4)c6cccs6)C(=O)NS(=O)(=O)C7CC7

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InChI

InChI 1.03InChI=1S/C38H46N6O8S2/c1-37(2,3)52-36(48)41-28-15-8-6-4-5-7-12-23-21-38(23,35(47)43-54(49,50)25-17-18-25)42-32(45)29-20-24(22-44(29)34(28)46)51-33-31(30-16-11-19-53-30)39-26-13-9-10-14-27(26)40-33/h7,9-14,16,19,23-25,28-29H,4-6,8,15,17-18,20-22H2,1-3H3,(H,41,48)(H,42,45)(H,43,47)/b12-7-/t23-,24-,28+,29+,38-/m1/s1

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InChIKey

InChI 1.03XPJKLRKWYFSTBR-LZFWIHPHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
OpenEye OEToolkits 2.0.6~{tert}-butyl ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-4-(cyclopropylsulfonylcarbamoyl)-2,15-bis(oxidanylidene)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5vp9:
Crystal structure of HCV NS3/4A protease in complex with AM-07, an analogue of 5172-mcP1P3

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