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BioLiP

PDB CCD ID: RC2
Number of entries in BioLiP: 4
Chemical formula: C17 H19 N7 O2 S
InChI: InChI=1S/C17H19N7O2S/c18-10-14(25)20-12-3-1-2-11(8-12)16-22-24-15(26)9-13(21-17(24)27-16)23-6-4-19-5-7-23/h1-3,8-9,19H,4-7,10,18H2,(H,20,25)
InChIKey: ITNCYPYTFKVCFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCC(=O)Nc1cccc(c1)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4
ACDLabs 12.01O=C(Nc4cccc(C1=NN2C(=O)C=C(N=C2S1)N3CCNCC3)c4)CN
OpenEye OEToolkits 1.7.2c1cc(cc(c1)NC(=O)CN)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4
Name:N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide
ChEMBL: CHEMBL1472460
ZINC: ZINC000036381000

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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