BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAP

Number of entries in BioLiP:

Chemical formula:

C21 H25 N S

InChI:

InChI=1S/C21H25NS/c1-3-15-23-21(16-17-11-13-22(2)14-12-17)20-10-6-8-18-7-4-5-9-19(18)20/h4-14,17,21H,3,15-16H2,1-2H3/t21-/m0/s1

InChIKey:

BKPMCVBRTHNXHQ-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCS[CH](CC1C=CN(C)C=C1)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7	CCCS[C@@H](CC1C=CN(C=C1)C)c2cccc3c2cccc3
CACTVS 3.385	CCCS[C@@H](CC1C=CN(C)C=C1)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7	CCCSC(CC1C=CN(C=C1)C)c2cccc3c2cccc3

Name:

1-methyl-4-[(2S)-2-naphthalen-1-yl-2-propylsulfanyl-ethyl]-4H-pyridine;
CHITOTRIOSE

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).