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BioLiP

PDB CCD ID: 55Y
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O3 S
InChI: InChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1
InChIKey: MKTGBKHCRFUALQ-RFAUZJTJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]([C@H]1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C
OpenEye OEToolkits 1.9.2CC(C1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C
CACTVS 3.385C[CH](Oc1cc(cc2nscc12)c3cnn(C)c3)[CH]4CNC(=O)O4
CACTVS 3.385C[C@@H](Oc1cc(cc2nscc12)c3cnn(C)c3)[C@H]4CNC(=O)O4
ACDLabs 12.01n4(ncc(c3cc1nscc1c(OC(C2OC(NC2)=O)C)c3)c4)C
Name:(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one
ChEMBL: CHEMBL3622209
ZINC: ZINC000263620750
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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