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BioLiP

PDB CCD ID: WDX
Number of entries in BioLiP: 2
Chemical formula: C17 H22 N2 O2
InChI: InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3
InChIKey: HBSLSZOJAXYBQI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c2cc1cc(ccc1n2)C)N3CCC(CCO)CC3
CACTVS 3.385Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO
Name:[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone
ChEMBL: CHEMBL2413863
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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