BioLiP

PDB

BioLiP

PDB CCD ID:

AEX

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3

InChI:

InChI=1S/C15H17N3/c1-2-3-8-16-15-9-12-11-6-4-5-7-13(11)18-14(12)10-17-15/h4-7,9-10,18H,2-3,8H2,1H3,(H,16,17)

InChIKey:

CYCGZJGGMSQCSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCNc1cc2c3ccccc3[nH]c2cn1
ACDLabs 12.01	c1c3c(cc(n1)NCCCC)c2c(cccc2)n3
CACTVS 3.385	CCCCNc1cc2c([nH]c3ccccc23)cn1

Name:

N-butyl-9H-beta-carbolin-3-amine

ChEMBL:

CHEMBL5083915

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).