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BioLiP

PDB CCD ID: 3VU
Number of entries in BioLiP: 3
Chemical formula: C13 H14 B N3 O5 S
InChI: InChI=1S/C13H14BN3O5S/c1-5-6(2)11-7(14(20)22-9(11)4-10(18)19)3-8(5)21-13-16-12(15)17-23-13/h3,9,20H,4H2,1-2H3,(H2,15,17)(H,18,19)/t9-/m1/s1
InChIKey: CXFHZAGALDYYDH-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(C)c2[CH](CC(O)=O)OB(O)c2cc1Oc3snc(N)n3
OpenEye OEToolkits 1.9.2B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)Oc3nc(ns3)N)O
ACDLabs 12.01O=C(O)CC3OB(O)c2cc(Oc1nc(ns1)N)c(c(c23)C)C
CACTVS 3.385Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1Oc3snc(N)n3
OpenEye OEToolkits 1.9.2B1(c2cc(c(c(c2C(O1)CC(=O)O)C)C)Oc3nc(ns3)N)O
Name:{(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid
ChEMBL: CHEMBL4470848
ZINC: ZINC000263620333
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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