BioLiP

PDB

BioLiP

PDB CCD ID:

GBT

Number of entries in BioLiP:

Chemical formula:

C29 H33 N7 O3

InChI:

InChI=1S/C29H33N7O3/c1-21-25-17-31-29(37)24-16-33-36(20-24)19-23-9-8-22(18-35-11-7-10-32-35)14-26(23)38-12-5-3-2-4-6-13-39-27(25)15-28(30)34-21/h2,4,7-11,14-16,20H,3,5-6,12-13,17-19H2,1H3,(H2,30,34)(H,31,37)/b4-2+

InChIKey:

ZVYLYYBRLJOHMS-DUXPYHPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc(N)cc2OCC/C=C/CCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12
CACTVS 3.385	Cc1nc(N)cc2OCCC=CCCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12
OpenEye OEToolkits 2.0.6	Cc1c2c(cc(n1)N)OCCC=CCCCOc3cc(ccc3Cn4cc(cn4)C(=O)NC2)Cn5cccn5
OpenEye OEToolkits 2.0.6	Cc1c2c(cc(n1)N)OCC/C=C/CCCOc3cc(ccc3Cn4cc(cn4)C(=O)NC2)Cn5cccn5
ACDLabs 12.01	Cc4nc(N)cc5OCCC=CCCCOc1c(ccc(c1)Cn2cccn2)Cn3ncc(c3)C(NCc45)=O

Name:

(8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one

ChEMBL:

CHEMBL3884851

ZINC:

ZINC000584905565

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).