BioLiP

PDB

BioLiP

PDB CCD ID:

Z3O

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2

InChI:

InChI=1S/C15H18N2/c1-12-6-8-17(9-7-12)11-13-10-16-15-5-3-2-4-14(13)15/h2-6,8,10,12-13H,7,9,11H2,1H3/t12-,13+/m0/s1

InChIKey:

WHQXGKWROUWUGC-QWHCGFSZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CCN(C=C1)CC2C=Nc3c2cccc3
CACTVS 3.385	C[C@@H]1CCN(C[C@H]2C=Nc3ccccc23)C=C1
ACDLabs 12.01	CC1C=CN(CC2C=Nc3ccccc23)CC1
OpenEye OEToolkits 2.0.7	C[C@@H]1CCN(C=C1)CC2C=Nc3c2cccc3
CACTVS 3.385	C[CH]1CCN(C[CH]2C=Nc3ccccc23)C=C1

Name:

(3S)-3-{[(4R)-4-methyl-3,4-dihydropyridin-1(2H)-yl]methyl}-3H-indole

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).