BioLiP

PDB

BioLiP

PDB CCD ID:

Q8Q

Number of entries in BioLiP:

Chemical formula:

C18 H20 N6 O

InChI:

InChI=1S/C18H20N6O/c1-23-9-6-19-16-5-8-24-17(22-16)15(12-21-24)13-3-2-4-14(11-13)18(25)20-7-10-23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,22)(H,20,25)

InChIKey:

NSFUDDOTXLELNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCNc2ccn3c(n2)c(cn3)-c4cccc(c4)C(=O)NCC1
CACTVS 3.385	CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc34)NCC1

Name:

11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one

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).