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BioLiP

PDB CCD ID: 3VT
Number of entries in BioLiP: 1
Chemical formula: C15 H15 B N2 O5
InChI: InChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKey: MTHDAYXINWUJNY-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CC3OB(O)c2cc(Oc1nccnc1)c(c(c23)C)C
OpenEye OEToolkits 1.9.2B1(c2cc(c(c(c2C(O1)CC(=O)O)C)C)Oc3cnccn3)O
CACTVS 3.385Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1Oc3cnccn3
OpenEye OEToolkits 1.9.2B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)Oc3cnccn3)O
CACTVS 3.385Cc1c(C)c2[CH](CC(O)=O)OB(O)c2cc1Oc3cnccn3
Name:[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
ZINC: ZINC000263620765
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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