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BioLiP

PDB CCD ID: ZXM
Number of entries in BioLiP: 10
Chemical formula: C11 H13 B N4 O5 S
InChI: InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1
InChIKey: ZXGRTNOGXAKRBS-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2B(C(Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385OB(O)[C@H](Cn1cc(nn1)C(O)=O)NC(=O)Cc2sccc2
ACDLabs 12.01O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2
OpenEye OEToolkits 1.9.2B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385OB(O)[CH](Cn1cc(nn1)C(O)=O)NC(=O)Cc2sccc2
Name:1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
ChEMBL: CHEMBL3586553
ZINC: ZINC000207098125
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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