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- ChemComp-1E6: 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxypheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1E6
NameName: 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C18H19ClN2O7S / Number of atoms: 48 / Formula weight: 442.871 / Formal charge: 0
Others

4i9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I9N
History
Create componentDec 18, 2012
Initial releaseJan 18, 2013
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 12.01Clc1cc(c(OC)cc1OCC(O)CO)NC(=O)CSc2ncc(cc2)C(=O)O
CACTVS 3.370COc1cc(OC[CH](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.370COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OC[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1

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InChIKey

InChI 1.03JUOFKXYNMCCWAA-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
OpenEye OEToolkits 1.7.66-[2-[[4-[(2S)-2,3-bis(oxidanyl)propoxy]-5-chloranyl-2-methoxy-phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4i9n:
Crystal structure of rabbit LDHA in complex with AP28161 and AP28122

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