BioLiP

PDB

BioLiP

PDB CCD ID:

KW8

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2

InChI:

InChI=1S/C13H16N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-6,11,14-15H,2,7-8H2,1H3/t11-/m0/s1

InChIKey:

FJPPZKPWCBEAMQ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1c2c(c3ccccc3[nH]2)CCN1
CACTVS 3.385	CC[CH]1NCCc2c1[nH]c3ccccc23
CACTVS 3.385	CC[C@@H]1NCCc2c1[nH]c3ccccc23
OpenEye OEToolkits 2.0.7	CC[C@H]1c2c(c3ccccc3[nH]2)CCN1

Name:

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

ZINC:

ZINC000000083156

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).