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BioLiP

PDB CCD ID: 2WH
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N6 O2 S
InChI: InChI=1S/C22H24N6O2S/c1-3-8-28-13-17(25-14-28)6-7-24-21(29)27-22-26-19-5-4-15(10-20(19)31-22)16-9-18(30-2)12-23-11-16/h4-5,9-14H,3,6-8H2,1-2H3,(H2,24,26,27,29)
InChIKey: VYPWROGLWNYKDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCn1cc(nc1)CCNC(=O)Nc2nc3ccc(cc3s2)c4cc(cnc4)OC
CACTVS 3.385CCCn1cnc(CCNC(=O)Nc2sc3cc(ccc3n2)c4cncc(OC)c4)c1
ACDLabs 12.01O=C(NCCc1ncn(c1)CCC)Nc2nc3ccc(cc3s2)c4cc(OC)cnc4
Name:1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
ChEMBL: CHEMBL3356900
ZINC: ZINC000098208337
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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