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- ChemComp-GBT: (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,... -

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Basic information

EntryDatabase: PDB chemical components / ID: GBT
NameName: (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one

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Chemical information

Composition
Formula: C29H33N7O3 / Number of atoms: 72 / Formula weight: 527.617 / Formal charge: 0
Others

5tjx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GBT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TJX
History
Create componentOct 12, 2016
Initial releaseDec 21, 2016
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 12.01Cc4nc(N)cc5OCCC=CCCCOc1c(ccc(c1)Cn2cccn2)Cn3ncc(c3)C(NCc45)=O
CACTVS 3.385Cc1nc(N)cc2OCCC=CCCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12
OpenEye OEToolkits 2.0.6Cc1c2c(cc(n1)N)OCCC=CCCCOc3cc(ccc3Cn4cc(cn4)C(=O)NC2)Cn5cccn5

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SMILES CANONICAL

CACTVS 3.385Cc1nc(N)cc2OCC/C=C/CCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12
OpenEye OEToolkits 2.0.6Cc1c2c(cc(n1)N)OCC/C=C/CCCOc3cc(ccc3Cn4cc(cn4)C(=O)NC2)Cn5cccn5

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InChI

InChI 1.03InChI=1S/C29H33N7O3/c1-21-25-17-31-29(37)24-16-33-36(20-24)19-23-9-8-22(18-35-11-7-10-32-35)14-26(23)38-12-5-3-2-4-6-13-39-27(25)15-28(30)34-21/h2,4,7-11,14-16,20H,3,5-6,12-13,17-19H2,1H3,(H2,30,34)(H,31,37)/b4-2+

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InChIKey

InChI 1.03ZVYLYYBRLJOHMS-DUXPYHPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one

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PDB entries

Showing all 1 items

PDB-5tjx:
Structure of human plasma kallikrein

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