BioLiP

PDB

BioLiP

PDB CCD ID:

NKJ

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5 O2

InChI:

InChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1

InChIKey:

LZTAURWQYWWPLU-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4n1cnn4
OpenEye OEToolkits 2.0.7	CC1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4n1cnn4
CACTVS 3.385	C[CH]1CCCOc2ccccc2C(=O)Nc3cccc(n3)c4nncn14
CACTVS 3.385	C[C@H]1CCCOc2ccccc2C(=O)Nc3cccc(n3)c4nncn14
ACDLabs 12.01	c3cc4NC(=O)c1ccccc1OCCCC(C)n2c(nnc2)c(c3)n4

Name:

(19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one

ChEMBL:

CHEMBL4514925

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).