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- ChemComp-82J: 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 82J
NameName: 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide

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Chemical information

Composition
Formula: C31H36N4O6S / Number of atoms: 78 / Formula weight: 592.706 / Formal charge: 0
Others

5u6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 82J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U6J
History
Create componentDec 15, 2016
Initial releaseMay 10, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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(cc4C(Nc1cc(ccc1)C(=O)N)C(N(Cc2cc(ccc2S(=O)(C(C)C)=O)NC(OCCc3cc4)=O)C)=O)CC
CACTVS 3.385CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[CH]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C
OpenEye OEToolkits 2.0.6CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C

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SMILES CANONICAL

CACTVS 3.385CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[C@@H]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C
OpenEye OEToolkits 2.0.6CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C

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InChI

InChI 1.03InChI=1S/C31H36N4O6S/c1-5-20-15-22-10-9-21(20)13-14-41-31(38)34-26-11-12-27(42(39,40)19(2)3)24(17-26)18-35(4)30(37)28(22)33-25-8-6-7-23(16-25)29(32)36/h6-12,15-17,19,28,33H,5,13-14,18H2,1-4H3,(H2,32,36)(H,34,38)/t28-/m1/s1

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InChIKey

InChI 1.03KZSYSYPLRUUKEU-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
OpenEye OEToolkits 2.0.63-[[(2~{R})-17-ethyl-4-methyl-3,12-bis(oxidanylidene)-7-propan-2-ylsulfonyl-13-oxa-4,11-diazatricyclo[14.2.2.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-yl]amino]benzamide

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PDB entries

Showing all 1 items

PDB-5u6j:
Factor VIIa in complex with the inhibitor 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide

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