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BioLiP

PDB CCD ID: 1H3
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N O3
InChI: InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m0/s1
InChIKey: FEQUIPXIENTMJN-SFHVURJKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3ccccc3)O
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccccc3)O
CACTVS 3.370Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3ccccc3
CACTVS 3.370Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3ccccc3
Name:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
ChEMBL: CHEMBL2335154
ZINC: ZINC000095588761
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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