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BioLiP

PDB CCD ID: IUT
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N O2
InChI: InChI=1S/C22H23NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-10,15,17H,11-14H2,1H3,(H,24,25)/t15-,17+
InChIKey: CNBKUBDEOZPPGJ-WOVMCDHWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c2ccccc2c([C@@H]3CC[C@@H](CC3)C(O)=O)c1c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c(c1c3ccccc3)C4CCC(CC4)C(=O)O
CACTVS 3.385Cn1c2ccccc2c([CH]3CC[CH](CC3)C(O)=O)c1c4ccccc4
ACDLabs 12.01O=C(O)C1CCC(CC1)c1c2ccccc2n(C)c1c1ccccc1
Name:(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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