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BioLiP Library

PDB CCD ID: 427
Number of entries in BioLiP: 1
Chemical formula: C10 H14 B N3 O3
InChI: InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
InChIKey: PTRUIYBNRUNGLM-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
CACTVS 3.341NC(=N)Nc1ccc(cc1)B2OC[C@@H](CO)O2
CACTVS 3.341NC(=N)Nc1ccc(cc1)B2OC[CH](CO)O2
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1ccc(cc1)B2OCC(O2)CO
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/Nc1ccc(cc1)B2OC[C@H](O2)CO
Name:(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
DrugBank: DB07077
ZINC: ZINC000169748493
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)(download the PDF file).
  • 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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