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BioLiP

PDB CCD ID: MVW
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N2
InChI: InChI=1S/C22H26N2/c1-16-14-17(2)22-19(11-12-23-22)20(16)15-24-13-7-6-10-21(24)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,21,23H,6-7,10,13,15H2,1-2H3/t21-/m0/s1
InChIKey: GRJUTCRGMYGLQC-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccccc4)cc[nH]2)C
CACTVS 3.385Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCCCC3c4ccccc4)cc[nH]2)C
CACTVS 3.385Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccccc4
Name:5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole
ChEMBL: CHEMBL4638836
ZINC: ZINC000223283332
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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