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BioLiP

PDB CCD ID: LH5
Number of entries in BioLiP: 3
Chemical formula: C21 H20 B N3 O3
InChI: InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m0/s1
InChIKey: YENXZRUMZHNJKP-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cc1OCc2cccnc2)[C@@H]3Cc4ccccc4B(O3)O)\N
CACTVS 3.385NC(=N)c1ccc(cc1OCc2cccnc2)[C@@H]3Cc4ccccc4B(O)O3
OpenEye OEToolkits 2.0.7B1(c2ccccc2CC(O1)c3ccc(c(c3)OCc4cccnc4)C(=N)N)O
Name:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)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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