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- ChemComp-KAZ: 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbony... -

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Basic information

EntryDatabase: PDB chemical components / ID: KAZ
NameName: 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid

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Chemical information

Composition
Formula: C27H29N3O3 / Number of atoms: 62 / Formula weight: 443.537 / Formal charge: 0
Others

6rnk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KAZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RNK
History
Create componentMay 8, 2019
Initial releaseAug 14, 2019
External linksUniChem / ChemSpider / GtoPharmacology / 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

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O
OpenEye OEToolkits 2.0.7CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O
OpenEye OEToolkits 2.0.7CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(=O)O

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InChI

InChI 1.03InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)

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InChIKey

InChI 1.03UTWXDNZWMQAUKL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rnk:
Crystal structure of a humanized (K18E, K269N) rat succinate receptor SUCNR1 (GPR91) in complex with a nanobody and antagonist NF-56-EJ40.

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