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BioLiP

PDB CCD ID: YHH
Number of entries in BioLiP: 1
Chemical formula: C19 H17 N O3
InChI: InChI=1S/C19H17NO3/c1-10-5-11(2)7-13(6-10)18-16-8-12(3-4-17(16)20-23-18)14-9-15(14)19(21)22/h3-8,14-15H,9H2,1-2H3,(H,21,22)/t14-,15+/m1/s1
InChIKey: OCHGSHIMNGIHKA-CABCVRRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)cc(c1)c2onc3ccc(cc23)[CH]4C[CH]4C(O)=O
ACDLabs 12.01O=C(O)C1CC1c1cc2c(onc2cc1)c1cc(C)cc(C)c1
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)c2c3cc(ccc3no2)C4CC4C(=O)O)C
CACTVS 3.385Cc1cc(C)cc(c1)c2onc3ccc(cc23)[C@H]4C[C@@H]4C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)c2c3cc(ccc3no2)[C@H]4C[C@@H]4C(=O)O)C
Name:(1S,2S)-2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]cyclopropane-1-carboxylic acid
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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