BioLiP

PDB

BioLiP

PDB CCD ID:

Q8K

Number of entries in BioLiP:

Chemical formula:

C22 H24 N6 O2

InChI:

InChI=1S/C22H24N6O2/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28/h1-3,6,8,10-11,14-15,18,29H,4-5,7,9,12-13H2,(H,23,30)/b11-10+

InChIKey:

KDPZCAWIEDVXCS-ZHACJKMWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5
OpenEye OEToolkits 2.0.7	c1cc-2cc(c1)C(=O)NCCN(C=CN(c3ccn4c(c2cn4)n3)CCO)C5CC5
OpenEye OEToolkits 2.0.7	c1cc-2cc(c1)C(=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5CC5
CACTVS 3.385	OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5

Name:

11-cyclopropyl-14-(2-hydroxyethyl)-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).