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BioLiP Library

PDB CCD ID: 6QQ
Number of entries in BioLiP: 1
Chemical formula: C18 H17 B Cl N2 O6
InChI: InChI=1S/C18H17BClN2O6/c1-11(23)3-2-6-26-17-12(9-21)8-16(20)18(22-17)28-14-4-5-15-13(7-14)10-27-19(15,24)25/h4-5,7-8,24-25H,2-3,6,10H2,1H3/q-1
InChIKey: LOJMSTUNNGMXAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N
OpenEye OEToolkits 2.0.6[B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O
Name:6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile
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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