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BioLiP

PDB CCD ID: 55M
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O4 S
InChI: InChI=1S/C20H21N3O4S/c1-11(13-7-18(24)21-9-13)27-20-19-15(22-10-28-19)8-14(23-20)12-4-5-16(25-2)17(6-12)26-3/h4-6,8,10-11,13H,7,9H2,1-3H3,(H,21,24)/t11-,13-/m1/s1
InChIKey: OTUKQYFHRKKGEI-DGCLKSJQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]([C@@H]1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3
ACDLabs 12.01c24c(cc(c1cc(c(OC)cc1)OC)nc2OC(C3CNC(C3)=O)C)ncs4
OpenEye OEToolkits 1.9.2CC(C1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3
CACTVS 3.385COc1ccc(cc1OC)c2cc3ncsc3c(O[C@H](C)[C@H]4CNC(=O)C4)n2
CACTVS 3.385COc1ccc(cc1OC)c2cc3ncsc3c(O[CH](C)[CH]4CNC(=O)C4)n2
Name:(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
ChEMBL: CHEMBL3622208
ZINC: ZINC000263620857
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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