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- ChemComp-R9C: [(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]aceti... -

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Basic information

EntryDatabase: PDB chemical components / ID: R9C
NameName: [(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid

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Chemical information

Composition
Formula: C22H23NO2 / Number of atoms: 48 / Formula weight: 333.424 / Formal charge: 0
Others

7fxe

Type: non-polymer / PDB classification: HETAIN / Three letter code: R9C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXE
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
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 12.01O=C(O)CC1CCCc2c3cc(C)ccc3n(Cc3ccccc3)c21
CACTVS 3.385Cc1ccc2n(Cc3ccccc3)c4[CH](CCCc4c2c1)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c3c(n2Cc4ccccc4)C(CCC3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2n(Cc3ccccc3)c4[C@@H](CCCc4c2c1)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c3c(n2Cc4ccccc4)[C@@H](CCC3)CC(=O)O

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InChI

InChI 1.06InChI=1S/C22H23NO2/c1-15-10-11-20-19(12-15)18-9-5-8-17(13-21(24)25)22(18)23(20)14-16-6-3-2-4-7-16/h2-4,6-7,10-12,17H,5,8-9,13-14H2,1H3,(H,24,25)/t17-/m0/s1

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InChIKey

InChI 1.06YQRYHVGDJGSFPH-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
OpenEye OEToolkits 2.0.72-[(1~{S})-6-methyl-9-(phenylmethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7fxe:
Crystal Structure of human FABP4 in complex with 2-(9-benzyl-6-methyl-1,2,3,4-tetrahydrocarbazol-1-yl)acetic acid, i.e. SMILES C12=C(c3c(N1Cc1ccccc1)ccc(c3)C)CCC[C@H]2CC(=O)O with IC50=3.60776 microM

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