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BioLiP

PDB CCD ID: KL8
Number of entries in BioLiP: 3
Chemical formula: C16 H16 B O5 S
InChI: InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1
InChIKey: NCOFNSDHLWCKKT-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]1([C@@H](Cc2cccc(c2O1)C(=O)O)SCc3ccccc3)(O)O
CACTVS 3.385OC(=O)c1cccc2C[C@@H](SCc3ccccc3)[B-](O)(O)Oc12
OpenEye OEToolkits 2.0.7[B-]1(C(Cc2cccc(c2O1)C(=O)O)SCc3ccccc3)(O)O
CACTVS 3.385OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
Name:(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
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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