SEQ2FUN

BioLiP

PDB CCD ID: A1JJN
Number of entries in BioLiP: 2
Chemical formula: C31 H32 Cl2 N2 O9
InChI: InChI=1S/C31H32Cl2N2O9/c1-17(36)35-26-23(37)14-31(30(41)42,43-16-21-8-5-9-22(32)25(21)33)44-28(26)27(39)24(38)15-34-29(40)20-12-10-19(11-13-20)18-6-3-2-4-7-18/h2-13,23-24,26-28,37-39H,14-16H2,1H3,(H,34,40)(H,35,36)(H,41,42)/t23-,24+,26+,27+,28+,31+/m0/s1
InChIKey: AEXVCMOHPCUNDQ-QOFYJGRBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](OCc2cccc(Cl)c2Cl)(O[CH]1[CH](O)[CH](O)CNC(=O)c3ccc(cc3)c4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccc(cc2)c3ccccc3)O)O)(C(=O)O)OCc4cccc(c4Cl)Cl)O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc(cc2)c3ccccc3)O)O)(C(=O)O)OCc4cccc(c4Cl)Cl)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2cccc(Cl)c2Cl)(O[C@H]1[C@H](O)[C@H](O)CNC(=O)c3ccc(cc3)c4ccccc4)C(O)=O
Name:(2R,4S,5R,6R)-5-acetamido-2-[[2,3-bis(chloranyl)phenyl]methoxy]-6-[(1R,2R)-1,2-bis(oxidanyl)-3-[(4-phenylphenyl)carbonylamino]propyl]-4-oxidanyl-oxane-2-carboxylic 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).