BioLiP

PDB

BioLiP

PDB CCD ID:

EN3

Number of entries in BioLiP:

Chemical formula:

C32 H34 N6 O4 S

InChI:

InChI=1S/C32H34N6O4S/c39-29-21-23-9-7-12-26(19-23)41-17-5-1-2-6-18-42-27-13-8-10-24(20-27)22-30(40)34-32-38-37-31(43-32)14-4-3-11-25-15-16-28(33-29)36-35-25/h1-2,7-10,12-13,15-16,19-20H,3-6,11,14,17-18,21-22H2,(H,33,36,39)(H,34,38,40)/b2-1+

InChIKey:

IFQQSJCIINHYQE-OWOJBTEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1Cc2cccc(OCCC=CCCOc3cccc(CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2
OpenEye OEToolkits 2.0.7	c1cc2cc(c1)OCCC=CCCOc3cccc(c3)CC(=O)Nc4nnc(s4)CCCCc5ccc(nn5)NC(=O)C2
OpenEye OEToolkits 2.0.7	c1cc2cc(c1)OCC/C=C/CCOc3cccc(c3)CC(=O)Nc4nnc(s4)CCCCc5ccc(nn5)NC(=O)C2
CACTVS 3.385	O=C1Cc2cccc(OCC/C=C/CCOc3cccc(CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2

Name:

(E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione

ChEMBL:

CHEMBL4849357

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).