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BioLiP Library

PDB CCD ID: 9G6
Number of entries in BioLiP: 2
Chemical formula: C22 H23 N5 O3 S
InChI: InChI=1S/C22H23N5O3S/c1-28-18-13-17-15(21(25-14-24-17)27-7-10-29-11-8-27)12-19(18)30-9-6-23-22-26-16-4-2-3-5-20(16)31-22/h2-5,12-14H,6-11H2,1H3,(H,23,26)
InChIKey: TYMCCWJEDPSKIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OCCNc3nc4ccccc4s3)c(ncn2)N5CCOCC5
CACTVS 3.385COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4
Name:N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
ChEMBL: CHEMBL4437555
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)(download the PDF file).
  • 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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