BioLiP

PDB

BioLiP

PDB CCD ID:

Q9B

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 O

InChI:

InChI=1S/C18H19N5O/c24-18-14-6-4-5-13(11-14)15-12-21-23-10-7-16(22-17(15)23)19-8-2-1-3-9-20-18/h4-7,10-12H,1-3,8-9H2,(H,19,22)(H,20,24)

InChIKey:

FZYFWWFZJSULHK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2
OpenEye OEToolkits 2.0.7	c1cc-2cc(c1)C(=O)NCCCCCNc3ccn4c(c2cn4)n3

Name:

8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),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).