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BioLiP

PDB CCD ID: 0IG
Number of entries in BioLiP: 8
Chemical formula: C18 H16 N9 O3 S
InChI: InChI=1S/C18H15N9O3S/c1-25-15-14(16(29)26(2)18(25)30)27(9-20-15)7-13(28)22-17-21-12(8-31-17)10-3-5-11(6-4-10)23-24-19/h3-6,8-9,19H,7H2,1-2H3/p+1
InChIKey: BCMLFCZGHWVERY-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CC(=O)Nc3nc(cs3)c4ccc(cc4)N=[N+]=N)C(=O)N(C1=O)C
CACTVS 3.385CN1C(=O)N(C)c2ncn(CC(=O)Nc3scc(n3)c4ccc(cc4)N=[N+]=N)c2C1=O
Name:~{N}-[4-[4-[(azanylidene-$l^{4}-azanylidene)amino]phenyl]-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanamide
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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