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BioLiP

PDB CCD ID: EWB
Number of entries in BioLiP: 4
Chemical formula: C16 H19 B N O4
InChI: InChI=1S/C16H19BNO4/c1-12(17(20,21)22)18-16(19)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12,20-22H,11H2,1H3,(H,18,19)/q-1/t12-/m1/s1
InChIKey: KXUAFLYMMJHXHZ-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O
ACDLabs 10.04O=C(c1ccccc1Cc2ccccc2)NC([B-](O)(O)O)C
OpenEye OEToolkits 1.6.1[B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O
CACTVS 3.352C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-](C(C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O
Name:[(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)
ZINC: ZINC000198343719
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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