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- ChemComp-67O: (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 67O
NameName: (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

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Chemical information

Composition
Formula: C30H30FN5O4 / Number of atoms: 70 / Formula weight: 543.589 / Formal charge: 0
Others

5i46

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 67O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I46
History
Create componentFeb 12, 2016
Initial releaseJun 22, 2016
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 12.01C3(N(C)Cc1cc(cc(c1O)F)NC(OCC(C)c2ccc(cc2C)C3Nc4cc5c(cc4)c(ncc5)N)=O)=O
CACTVS 3.385C[CH]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2
OpenEye OEToolkits 2.0.4Cc1cc2ccc1C(COC(=O)Nc3cc(c(c(c3)F)O)CN(C(=O)C2Nc4ccc5c(c4)ccnc5N)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2
OpenEye OEToolkits 2.0.4Cc1cc2ccc1[C@H](COC(=O)Nc3cc(c(c(c3)F)O)CN(C(=O)[C@@H]2Nc4ccc5c(c4)ccnc5N)C)C

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InChI

InChI 1.03InChI=1S/C30H30FN5O4/c1-16-10-19-4-6-23(16)17(2)15-40-30(39)35-22-12-20(27(37)25(31)13-22)14-36(3)29(38)26(19)34-21-5-7-24-18(11-21)8-9-33-28(24)32/h4-13,17,26,34,37H,14-15H2,1-3H3,(H2,32,33)(H,35,39)/t17-,26+/m0/s1

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InChIKey

InChI 1.03XABZFDVRWXGDRR-MRDQGFSESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

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PDB entries

Showing all 1 items

PDB-5i46:
Factor VIIA in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

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