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- ChemComp-7KQ: (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KQ
NameName: (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione

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Chemical information

Composition
Formula: C31H31N5O5S / Number of atoms: 73 / Formula weight: 585.673 / Formal charge: 0
Others

5tqe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TQE
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 12.01c21ccnc(c1ccc(c2)NC4c3cccc(c3)CCOC(Nc5cc(CN(C4=O)C)c(cc5)S(C6CC6)(=O)=O)=O)N
CACTVS 3.385CN1Cc2cc(NC(=O)OCCc3cccc(c3)[CH](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6
OpenEye OEToolkits 2.0.6CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc(c4)C(C1=O)Nc5ccc6c(c5)ccnc6N

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SMILES CANONICAL

CACTVS 3.385CN1Cc2cc(NC(=O)OCCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6
OpenEye OEToolkits 2.0.6CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc(c4)[C@H](C1=O)Nc5ccc6c(c5)ccnc6N

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InChI

InChI 1.03InChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1

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InChIKey

InChI 1.03UCRGDFCSSTYSRG-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
OpenEye OEToolkits 2.0.6(5~{R})-5-[(1-azanylisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione

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PDB entries

Showing all 1 items

PDB-5tqe:
Factor VIIa in complex with the inhibitor (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione

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