BioLiP

PDB

BioLiP

PDB CCD ID:

DJ8

Number of entries in BioLiP:

Chemical formula:

C25 H25 Cl N6 O3

InChI:

InChI=1S/C25H25ClN6O3/c1-16-12-19(26)4-2-18(16)14-28-25(33)30-21-5-3-17-13-22(21)35-11-10-34-9-7-27-23-6-8-32-24(31-23)20(17)15-29-32/h2-6,8,12-13,15H,7,9-11,14H2,1H3,(H,27,31)(H2,28,30,33)

InChIKey:

SMEVONJPJBGLLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1CNC(=O)Nc2ccc-3cc2OCCOCCNc4ccn5c(c3cn5)n4)Cl
CACTVS 3.385	Cc1cc(Cl)ccc1CNC(=O)Nc2ccc3cc2OCCOCCNc4ccn5ncc3c5n4

Name:

1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea

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).