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BioLiP

PDB CCD ID: WXM
Number of entries in BioLiP: 2
Chemical formula: C12 H17 B N O6 S
InChI: InChI=1S/C12H17BNO6S/c15-11(7-9-2-1-5-21-9)14-10-4-3-8(6-12(16)17)20-13(10,18)19/h1-2,5,8,10,18-19H,3-4,6-7H2,(H,14,15)(H,16,17)/q-1/t8-,10-/m0/s1
InChIKey: ZHOJKQMRDCUTLH-WPRPVWTQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B-](O)(O)O1
OpenEye OEToolkits 2.0.7[B-]1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385OC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1
Name:2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic 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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