BioLiP

PDB

BioLiP

PDB CCD ID:

IQY

Number of entries in BioLiP:

Chemical formula:

C22 H24 N4 O

InChI:

InChI=1S/C22H24N4O/c1-3-22(27,4-2)11-10-14-8-9-17-16(12-14)19-18(25-17)7-5-6-15-13-24-21(23)26-20(15)19/h8-9,12-13,25,27H,3-7H2,1-2H3,(H2,23,24,26)

InChIKey:

HLOKNMXIRZIMSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(O)(CC)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
OpenEye OEToolkits 2.0.7	CCC(CC)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O

Name:

1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol

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).