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BioLiP

PDB CCD ID: HDB
Number of entries in BioLiP: 1
Chemical formula: C11 H16 B N3 O3
InChI: InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1
InChIKey: IIZOWFNBOXPJES-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)NCc1ccc(cc1)B2OC[CH](CO)O2
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCc1ccc(cc1)B2OC[C@H](O2)CO
ACDLabs 10.04OCC1OB(OC1)c2ccc(cc2)CNC(=[N@H])N
OpenEye OEToolkits 1.5.0[H]N=C(N)NCc1ccc(cc1)B2OCC(O2)CO
CACTVS 3.341NC(=N)NCc1ccc(cc1)B2OC[C@@H](CO)O2
Name:(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE
DrugBank: DB07887
ZINC: ZINC000169748505
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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