SEQ2FUN

BioLiP

PDB CCD ID: S0Q
Number of entries in BioLiP: 1
Chemical formula: C17 H20 B N3 O7
InChI: InChI=1S/C17H20BN3O7/c1-20-4-5-21(9-15(20)23)14(22)8-19-17(26)10-2-3-11-12(6-10)18(27)28-13(11)7-16(24)25/h2-3,6,13,27H,4-5,7-9H2,1H3,(H,19,26)(H,24,25)/t13-/m0/s1
InChIKey: WBGRQHYZWFAHOW-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2[C@@H](O1)CC(=O)O)C(=O)NCC(=O)N3CCN(C(=O)C3)C)O
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2C(O1)CC(=O)O)C(=O)NCC(=O)N3CCN(C(=O)C3)C)O
CACTVS 3.385CN1CCN(CC1=O)C(=O)CNC(=O)c2ccc3[C@H](CC(O)=O)OB(O)c3c2
CACTVS 3.385CN1CCN(CC1=O)C(=O)CNC(=O)c2ccc3[CH](CC(O)=O)OB(O)c3c2
Name:2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid;
2-[(3S)-6-[[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid
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).