BioLiP

PDB

BioLiP

PDB CCD ID:

L18

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	C[CH](C[CH](C)c1ccccc1)C[CH]2CCCCN2C
OpenEye OEToolkits 1.5.0	C[C@H](C[C@@H]1CCCC[N@]1C)C[C@@H](C)c2ccccc2
OpenEye OEToolkits 1.5.0	CC(CC1CCCCN1C)CC(C)c2ccccc2
CACTVS 3.341	C[C@@H](C[C@@H](C)c1ccccc1)C[C@@H]2CCCCN2C
ACDLabs 10.04	c1ccccc1C(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, Lydia 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).