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- ChemComp-A25: 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BE... -

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Basic information

EntryDatabase: PDB chemical components / ID: A25
NameName: 18-chloro-11,12,13,14-tetrahydro-1H,10H-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecin-2-one
Synonyms: 7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE

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Chemical information

Composition
Formula: C16H17ClN4O3 / Number of atoms: 41 / Formula weight: 348.784 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: A25 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 1, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / PubChem_TPharma / 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 10.04Clc3cc2c(OCCCCCOc1nc(cnc1)NC(=O)N2)cc3
CACTVS 3.341Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)NC(=O)Nc3cncc(n3)OCCCCCO2

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SMILES CANONICAL

CACTVS 3.341Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)NC(=O)Nc3cncc(n3)OCCCCCO2

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InChI

InChI 1.03InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)

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InChIKey

InChI 1.03JRSWWYITYIOHOP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-2e9u:
Structure of h-CHK1 complexed with A780125

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