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BioLiP

PDB CCD ID: 84U
Number of entries in BioLiP: 1
Chemical formula: C23 H21 F N4 O2 S
InChI: InChI=1S/C23H21FN4O2S/c24-17-3-1-15(2-4-17)14-25-18-11-16(12-19(29)13-18)22-26-20-5-10-31-21(20)23(27-22)28-6-8-30-9-7-28/h1-5,10-13,25,29H,6-9,14H2
InChIKey: JKIPVCWQBMEVLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N5CCOCC5)F
CACTVS 3.385Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
Name:3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
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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