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BioLiP

PDB CCD ID: J3T
Number of entries in BioLiP: 1
Chemical formula: C10 H11 B N2 O4 S
InChI: InChI=1S/C10H11BN2O4S/c12-10(13)18-5-6-1-3-7(4-2-6)11-16-8(14)9(15)17-11/h1-4,8,14H,5H2,(H3,12,13)/t8-/m0/s1
InChIKey: OMOMPYVBIXPZLY-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\SCc1ccc(cc1)B2O[C@@H](C(=O)O2)O
CACTVS 3.385NC(=N)SCc1ccc(cc1)B2O[C@H](O)C(=O)O2
OpenEye OEToolkits 2.0.6B1(OC(C(=O)O1)O)c2ccc(cc2)CSC(=N)N
CACTVS 3.385NC(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2
Name:[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
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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