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- ChemComp-ONV: 4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ONV
NameName: 4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid

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Chemical information

Composition
Formula: C22H20ClN3O7 / Number of atoms: 53 / Formula weight: 473.863 / Formal charge: 0
Others

6plf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ONV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PLF
History
Create componentJul 1, 2019
Initial releaseJul 24, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C4(COc1c(Cl)cc3c(c1)nc(C(NC(c2ccc(C(=O)O)cc2)CO)=O)c3)CNC(O4)=O
CACTVS 3.385OC[CH](NC(=O)c1[nH]c2cc(OC[CH]3CNC(=O)O3)c(Cl)cc2c1)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(CO)NC(=O)c2cc3cc(c(cc3[nH]2)OCC4CNC(=O)O4)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](NC(=O)c1[nH]c2cc(OC[C@@H]3CNC(=O)O3)c(Cl)cc2c1)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H](CO)NC(=O)c2cc3cc(c(cc3[nH]2)OC[C@@H]4CNC(=O)O4)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H20ClN3O7/c23-15-5-13-6-17(25-16(13)7-19(15)32-10-14-8-24-22(31)33-14)20(28)26-18(9-27)11-1-3-12(4-2-11)21(29)30/h1-7,14,18,25,27H,8-10H2,(H,24,31)(H,26,28)(H,29,30)/t14-,18+/m0/s1

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InChIKey

InChI 1.03HSLVBDMYOQHSSR-KBXCAEBGSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid
OpenEye OEToolkits 2.0.74-[(1~{S})-1-[[5-chloranyl-6-[[(5~{S})-2-oxidanylidene-1,3-oxazolidin-5-yl]methoxy]-1~{H}-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-6plf:
Crystal structure of human PHGDH complexed with Compound 1

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