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- ChemComp-5DV: methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5DV
NameName: methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate

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Chemical information

Composition
Formula: C20H19ClN3O3P / Number of atoms: 47 / Formula weight: 415.81 / Formal charge: 0
Others

5dop
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5DV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DOP
History
Create componentSep 11, 2015
Initial releaseFeb 17, 2016
Other modificationSep 4, 2019
External linksUniChem / ChemSpider / 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 12.01N#CCCc1cc(cc(c1)C)P(OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N
CACTVS 3.385CO[P](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)P(=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N

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SMILES CANONICAL

CACTVS 3.385CO[P@](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)[P@](=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N

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InChI

InChI 1.03InChI=1S/C20H19ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h5-6,8-11,24H,3-4H2,1-2H3,(H2,23,25)/t28-/m1/s1

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InChIKey

InChI 1.03KJQCBIWCQKNBKR-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
OpenEye OEToolkits 1.9.25-chloranyl-3-[[3-(2-cyanoethyl)-5-methyl-phenyl]-methoxy-phosphoryl]-1H-indole-2-carboxamide

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PDB entries

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PDB-5fdl:
Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with IDX899

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