BioLiP

PDB

BioLiP

PDB CCD ID:

QSY

Number of entries in BioLiP:

Chemical formula:

C21 H29 N4 O2

InChI:

InChI=1S/C21H28N4O2/c1-24(15-7-4-3-5-8-15)11-6-12-25-14-22-19-17-13-16(27-2)9-10-18(17)23-20(19)21(25)26/h9-10,13-15,23H,3-8,11-12H2,1-2H3/p+1

InChIKey:

ZZYFLPWOLNEUGF-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	c4(ccc3nc1c(N=CN(C1=O)CCC[NH+](C2CCCCC2)C)c3c4)OC
OpenEye OEToolkits 2.0.7	C[NH+](CCCN1C=Nc2c3cc(ccc3[nH]c2C1=O)OC)C4CCCCC4
CACTVS 3.385	COc1ccc2[nH]c3C(=O)N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1

Name:

N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium

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).