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- ChemComp-71C: 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 71C
NameName: 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
Synonyms: antagonist A-317491

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Chemical information

Composition
Formula: C33H27NO8 / Number of atoms: 69 / Formula weight: 565.569 / Formal charge: 0
Others

5svr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 71C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SVR
History
Create componentAug 10, 2016
Initial releaseOct 5, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01c1(c(cc(C(O)=O)c(c1)C(=O)O)C(O)=O)C(=O)N(Cc2cccc(c2)Oc3ccccc3)C4CCCc5ccccc45
CACTVS 3.385OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cccc(Oc3ccccc3)c2)[CH]4CCCc5ccccc45
OpenEye OEToolkits 2.0.5c1ccc(cc1)Oc2cccc(c2)CN(C3CCCc4c3cccc4)C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]4CCCc5ccccc45
OpenEye OEToolkits 2.0.5c1ccc(cc1)Oc2cccc(c2)CN(C3CCCc4c3cccc4)C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1

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InChIKey

InChI 1.03VQGBOYBIENNKMI-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
OpenEye OEToolkits 2.0.55-[(3-phenoxyphenyl)methyl-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]benzene-1,2,4-tricarboxylic acid

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PDB entries

Showing all 1 items

PDB-5svr:
Crystal structure of the ATP-gated human P2X3 ion channel bound to competitive antagonist A-317491

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