SEQ2FUN

BioLiP

PDB CCD ID: A1EUP
Number of entries in BioLiP: 1
Chemical formula: C32 H30 Cl N3 O7
InChI: InChI=1S/C32H30ClN3O7/c33-22-10-8-19(9-11-22)23-13-21(23)17-42-32(31(40)41)15-26(37)29(39)27(16-32)43-28(38)14-25(20-5-2-1-3-6-20)36-18-35-30-24(36)7-4-12-34-30/h1-12,14,18,21,23,26-27,29,37,39H,13,15-17H2,(H,40,41)/b25-14-/t21-,23+,26+,27+,29+,32-/m0/s1
InChIKey: MYXPHMOLFCUDIL-MLFVSVOESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H]1C[C@@](C[C@@H](OC(=O)/C=C(n2cnc3ncccc23)/c4ccccc4)[C@@H]1O)(OC[C@@H]5C[C@@H]5c6ccc(Cl)cc6)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C(=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)OC[C@@H]3C[C@@H]3c4ccc(cc4)Cl)/n5cnc6c5cccn6
CACTVS 3.385O[CH]1C[C](C[CH](OC(=O)C=C(n2cnc3ncccc23)c4ccccc4)[CH]1O)(OC[CH]5C[CH]5c6ccc(Cl)cc6)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)OCC3CC3c4ccc(cc4)Cl)n5cnc6c5cccn6
Name:(1~{S},3~{R},4~{R},5~{R})-1-[[(1~{R},2~{S})-2-(4-chlorophenyl)cyclopropyl]methoxy]-3-[(~{Z})-3-imidazo[4,5-b]pyridin-1-yl-3-phenyl-prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexane-1-carboxylic acid
ChEMBL: CHEMBL236247
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).