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BioLiP

PDB CCD ID: EWA
Number of entries in BioLiP: 4
Chemical formula: C11 H16 B N O5
InChI: InChI=1S/C11H16BNO5/c1-7(12(15)16)13-11(14)10-8(17-2)5-4-6-9(10)18-3/h4-7,15-16H,1-3H3,(H,13,14)/t7-/m1/s1
InChIKey: DXKXQRZEPYKFAT-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1B([C@@H](C)NC(=O)c1c(cccc1OC)OC)(O)O
CACTVS 3.352COc1cccc(OC)c1C(=O)N[C@H](C)B(O)O
CACTVS 3.352COc1cccc(OC)c1C(=O)N[CH](C)B(O)O
OpenEye OEToolkits 1.6.1B(C(C)NC(=O)c1c(cccc1OC)OC)(O)O
ACDLabs 10.04O=C(c1c(OC)cccc1OC)NC(B(O)O)C
Name:[(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BORONIC ACID
ZINC: ZINC000198908969
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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