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BioLiP

PDB CCD ID: LH2
Number of entries in BioLiP: 2
Chemical formula: C16 H18 B N3 O2
InChI: InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1
InChIKey: GGBMYYYFHLXGRH-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)NC[C@@H]2Cc3ccccc3B(O2)O)/N
OpenEye OEToolkits 2.0.7B1(c2ccccc2CC(O1)CNc3ccc(cc3)C(=N)N)O
CACTVS 3.385NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O2)cc1
CACTVS 3.385NC(=N)c1ccc(NC[C@@H]2Cc3ccccc3B(O)O2)cc1
Name:4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide
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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