SEQ2FUN

BioLiP

PDB CCD ID: CLD
Number of entries in BioLiP: 0
Chemical formula: C13 H19 B Cl N2 O6
InChI: InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1
InChIKey: RJXOEUFRQATKAB-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)OC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0[B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)OCC(C(=O)O)N
ACDLabs 10.04Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)OCC(C(=O)O)N
CACTVS 3.341CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0[B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)OC[C@@H](C(=O)O)N
Name:D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE
DrugBank: DB02560
ZINC: ZINC000169748474
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).