BioLiP

PDB

BioLiP

PDB CCD ID:

QGH

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2

InChI:

InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1

InChIKey:

LPIJOZBIVDCQTE-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1NCCc2c1[nH]c3ccccc23
OpenEye OEToolkits 2.0.7	CC1c2c(c3ccccc3[nH]2)CCN1
OpenEye OEToolkits 2.0.7	C[C@@H]1c2c(c3ccccc3[nH]2)CCN1
CACTVS 3.385	C[CH]1NCCc2c1[nH]c3ccccc23

Name:

(1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

ZINC:

ZINC000019735187

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).