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- ChemComp-7DK: METHYL -

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Basic information

EntryDatabase: PDB chemical components / ID: 7DK
NameName: methyl / Synonyms: methyl

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Chemical information

Composition
Formula: C28H28ClN9O4 / Number of atoms: 70 / Formula weight: 590.033 / Formal charge: 0
Others

5tku

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7DK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TKU
History
Create componentOct 10, 2016
Modify formulaOct 11, 2016
Modify nameOct 11, 2016
Modify nameNov 8, 2016
Initial releaseMar 1, 2017
Other modificationMay 27, 2020
Modify synonymsJun 5, 2020
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 12.01[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CCCCC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CCCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCCC(c3[nH]cc2n3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCC[C@@H](c3[nH]cc2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl

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InChI

InChI 1.03InChI=1S/C28H28ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h7-16,21H,2-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b12-7+/t21-/m0/s1

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InChIKey

InChI 1.03VWVJGQUMBHIISP-SQEWALACSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
OpenEye OEToolkits 2.0.6methyl ~{N}-[(15~{S})-15-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxidanylidene-8,17,19-triazatricyclo[14.2.1.0^{2,7}]nonadeca-1(18),2,4,6,16(19)-pentaen-5-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5tku:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE

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