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BioLiP Library

PDB CCD ID: E08
Number of entries in BioLiP: 1
Chemical formula: C12 H19 B N O4
InChI: InChI=1S/C12H19BNO4/c1-8(2)10-6-4-5-7-11(10)12(15)14-9(3)13(16,17)18/h4-9,16-18H,1-3H3,(H,14,15)/q-1/t9-/m1/s1
InChIKey: CJMFKPWAEYBDEM-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)c1ccccc1C(=O)N[CH](C)[B-](O)(O)O
CACTVS 3.352CC(C)c1ccccc1C(=O)N[C@H](C)[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-](C(C)NC(=O)c1ccccc1C(C)C)(O)(O)O
OpenEye OEToolkits 1.6.1[B-]([C@@H](C)NC(=O)c1ccccc1C(C)C)(O)(O)O
Name:TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]ETHYL]BORON
ZINC: ZINC000199226817
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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