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- ChemComp-L96: 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L96
NameName: 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid

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Chemical information

Composition
Formula: C28H31N3O3 / Number of atoms: 65 / Formula weight: 457.564 / Formal charge: 0
Others

5d48

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L96 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D48
History
Create componentAug 12, 2015
Initial releaseJun 22, 2016
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C(O)CCn1c5c(c(c1c2cccc(c2)OC(C)C)c3c(nnc3C)C)cc(C4CC4)cc5
CACTVS 3.385CC(C)Oc1cccc(c1)c2n(CCC(O)=O)c3ccc(cc3c2c4c(C)[nH]nc4C)C5CC5
OpenEye OEToolkits 1.9.2Cc1c(c(n[nH]1)C)c2c3cc(ccc3n(c2c4cccc(c4)OC(C)C)CCC(=O)O)C5CC5

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cccc(c1)c2n(CCC(O)=O)c3ccc(cc3c2c4c(C)[nH]nc4C)C5CC5
OpenEye OEToolkits 1.9.2Cc1c(c(n[nH]1)C)c2c3cc(ccc3n(c2c4cccc(c4)OC(C)C)CCC(=O)O)C5CC5

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InChI

InChI 1.03InChI=1S/C28H31N3O3/c1-16(2)34-22-7-5-6-21(14-22)28-27(26-17(3)29-30-18(26)4)23-15-20(19-8-9-19)10-11-24(23)31(28)13-12-25(32)33/h5-7,10-11,14-16,19H,8-9,12-13H2,1-4H3,(H,29,30)(H,32,33)

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InChIKey

InChI 1.03YBEJGNSQZJLYDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid
OpenEye OEToolkits 1.9.23-[5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propan-2-yloxyphenyl)indol-1-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5d48:
Crystal Structure of FABP4 in complex with 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy) phenyl]-1H-indol-1-yl}propanoic acid

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