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BioLiP

PDB CCD ID: 98L
Number of entries in BioLiP: 2
Chemical formula: C19 H14 Cl N3 O S
InChI: InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-5-4-8-14(24)9-12)16-15(11-25-18(16)23-19)13-6-2-1-3-7-13/h1-9,11,24H,10H2,(H,21,22,23)
InChIKey: MSGBLTMRTAWJCK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4cccc(c4)O
ACDLabs 12.01Oc1cccc(c1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
CACTVS 3.385Oc1cccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)c1
Name:3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
ChEMBL: CHEMBL5184474
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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