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BioLiP

PDB CCD ID: L1U
Number of entries in BioLiP: 4
Chemical formula: C12 H15 As N6 O S2
InChI: InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)/t9-,13+/m1/s1
InChIKey: JCYZMTMYPZHVBF-RNCFNFMXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2nc(nc(n2)N)N)[As]3SC[C@H](S3)CO
CACTVS 3.385Nc1nc(N)nc(Nc2ccc(cc2)[As]3SC[CH](CO)S3)n1
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2nc(nc(n2)N)N)[As]3SCC(S3)CO
CACTVS 3.385Nc1nc(N)nc(Nc2ccc(cc2)[As@]3SC[C@@H](CO)S3)n1
Name:[(4~{R})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
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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