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BioLiP

PDB CCD ID: L18
Number of entries in BioLiP: 1
Chemical formula: C18 H29 N
InChI: InChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1
InChIKey: UEEAJOUBQAEABH-JZXOWHBKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](C[CH](C)c1ccccc1)C[CH]2CCCCN2C
OpenEye OEToolkits 1.5.0C[C@H](C[C@@H]1CCCC[N@]1C)C[C@@H](C)c2ccccc2
OpenEye OEToolkits 1.5.0CC(CC1CCCCN1C)CC(C)c2ccccc2
CACTVS 3.341C[C@@H](C[C@@H](C)c1ccccc1)C[C@@H]2CCCCN2C
ACDLabs 10.04c1ccccc1C(C)CC(CC2N(C)CCCC2)C
Name:(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine
DrugBank: DB08071
ZINC: ZINC000053683354
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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