BioLiP

PDB

BioLiP

PDB CCD ID:

KWH

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2

InChI:

InChI=1S/C14H18N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-7,13,15-16H,2,5,8-9H2,1H3/t13-/m0/s1

InChIKey:

BBOAWHADGQBLBD-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC[C@H]1c2c(c3ccccc3[nH]2)CCN1
CACTVS 3.385	CCC[C@@H]1NCCc2c1[nH]c3ccccc23
OpenEye OEToolkits 2.0.7	CCCC1c2c(c3ccccc3[nH]2)CCN1
CACTVS 3.385	CCC[CH]1NCCc2c1[nH]c3ccccc23

Name:

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

ZINC:

ZINC000014724463

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).