BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZ2

Number of entries in BioLiP:

Chemical formula:

C37 H57 N4 O2

InChI:

InChI=1S/C37H56N4O2/c1-6-7-25-41(27-14-10-22-33(41)37(43)39-35-30(4)19-16-20-31(35)5)26-13-8-11-23-40-24-12-9-21-32(40)36(42)38-34-28(2)17-15-18-29(34)3/h15-20,32-33H,6-14,21-27H2,1-5H3,(H-,38,39,42,43)/p+1/t32-,33-,41+/m0/s1

InChIKey:

LDTYQAIXDFBLCF-JHWKUKDKSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[N+]1(CCCCCN2CCCC[CH]2C(=O)Nc3c(C)cccc3C)CCCC[CH]1C(=O)Nc4c(C)cccc4C
CACTVS 3.385	CCCC[N@@+]1(CCCCCN2CCCC[C@H]2C(=O)Nc3c(C)cccc3C)CCCC[C@H]1C(=O)Nc4c(C)cccc4C
OpenEye OEToolkits 2.0.7	CCCC[N+]1(CCCCC1C(=O)Nc2c(cccc2C)C)CCCCCN3CCCCC3C(=O)Nc4c(cccc4C)C
OpenEye OEToolkits 2.0.7	CCCC[N@+]1(CCCC[C@H]1C(=O)Nc2c(cccc2C)C)CCCCCN3CCCC[C@H]3C(=O)Nc4c(cccc4C)C

Name:

(1~{R},2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)-1-[5-[(2~{S})-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]pentyl]piperidin-1-ium-2-carboxamide

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).