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- ChemComp-7KS: (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KS
NameName: (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

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Chemical information

Composition
Formula: C34H34F3N5O5S / Number of atoms: 82 / Formula weight: 681.724 / Formal charge: 0
Others

5tqg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TQG
History
Create componentNov 6, 2016
Initial releaseFeb 1, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c53NC(CC(c6cc(C(Nc2cc1c(cnc(c1cc2)N)F)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6OCC(F)F)C)=O
CACTVS 3.385C[CH]1CC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)ncc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6
OpenEye OEToolkits 2.0.6CC1CC(=O)Nc2ccc(c(c2)CN(C(=O)C(c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)F)C)S(=O)(=O)C6CC6

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6
OpenEye OEToolkits 2.0.6C[C@@H]1CC(=O)Nc2ccc(c(c2)CN(C(=O)[C@@H](c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)F)C)S(=O)(=O)C6CC6

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InChI

InChI 1.03InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1

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InChIKey

InChI 1.03UWAQLEGUXYPPDC-ZUQCGGBESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
OpenEye OEToolkits 2.0.6(5~{R},11~{R})-11-[(1-azanyl-4-fluoranyl-isoquinolin-6-yl)amino]-7-[2,2-bis(fluoranyl)ethoxy]-16-cyclopropylsulfonyl-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1^{6,10}]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

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PDB entries

Showing all 1 items

PDB-5tqg:
Factor VIIa in complex with the inhibitor (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

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