BioLiP

PDB

BioLiP

PDB CCD ID:

KWQ

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2

InChI:

InChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1

InChIKey:

XGCZMXRLVHTZLR-AWEZNQCLSA-N

SMILES:

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

Name:

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