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- ChemComp-MVK: 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: MVK
NameName: 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

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Chemical information

Composition
Formula: C23H26N2O2 / Number of atoms: 53 / Formula weight: 362.465 / Formal charge: 0
Others

6t8v

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T8V
History
Create componentOct 25, 2019
Initial releaseMar 4, 2020
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

CACTVS 3.385Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCCCC3c4ccc(cc4)C(=O)O)cc[nH]2)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccc(cc4)C(=O)O)cc[nH]2)C

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InChI

InChI 1.03InChI=1S/C23H26N2O2/c1-15-13-16(2)22-19(10-11-24-22)20(15)14-25-12-4-3-5-21(25)17-6-8-18(9-7-17)23(26)27/h6-11,13,21,24H,3-5,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1

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InChIKey

InChI 1.03OTSLYLLOBTYVLP-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-6t8v:
Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole

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