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- ChemComp-3M7: tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3M7
NameName: tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a- ...Name: tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-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: C36H46ClN5O9S / Number of atoms: 98 / Formula weight: 760.297 / Formal charge: 0
Others

4wh8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3M7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WH8
History
Create componentSep 22, 2014
Initial releaseOct 15, 2014
Other modificationOct 18, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=S(=O)(NC(=O)C12NC(=O)C3CC(Oc4ncc(OC)c5ccc(Cl)cc54)CN3C(=O)C(NC(=O)OC(C)(C)C)CCCCCC=CC2C1)C1CC1
CACTVS 3.385COc1cnc(O[CH]2C[CH]3N(C2)C(=O)[CH](CCCCCC=C[CH]4C[C]4(NC3=O)C(=O)N[S](=O)(=O)C5CC5)NC(=O)OC(C)(C)C)c6cc(Cl)ccc16
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)Oc4c5cc(ccc5c(cn4)OC)Cl)C(=O)NS(=O)(=O)C6CC6

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SMILES CANONICAL

CACTVS 3.385COc1cnc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@H](CCCCC\C=C/[C@@H]4C[C@]4(NC3=O)C(=O)N[S](=O)(=O)C5CC5)NC(=O)OC(C)(C)C)c6cc(Cl)ccc16
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4c5cc(ccc5c(cn4)OC)Cl)C(=O)NS(=O)(=O)C6CC6

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InChI

InChI 1.06InChI=1S/C36H46ClN5O9S/c1-35(2,3)51-34(46)39-27-11-9-7-5-6-8-10-21-18-36(21,33(45)41-52(47,48)24-13-14-24)40-30(43)28-17-23(20-42(28)32(27)44)50-31-26-16-22(37)12-15-25(26)29(49-4)19-38-31/h8,10,12,15-16,19,21,23-24,27-28H,5-7,9,11,13-14,17-18,20H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21-,23-,27+,28+,36-/m1/s1

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InChIKey

InChI 1.06ZFAXEHOMXOFIQU-HGSGLVRESA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-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 2.0.7~{tert}-butyl ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-chloranyl-4-methoxy-isoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-bis(oxidanylidene)-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-4wh8:
Crystal Structure of HCV NS3/4A protease in complex with an Asunaprevir P1-P3 macrocyclic analog.

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