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BioLiP

PDB CCD ID: Q21
Number of entries in BioLiP: 15
Chemical formula: C25 H19 N3 O3
InChI: InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
InChIKey: QCNXGTHMVPSAAC-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4ccccc4ccc5)C
OpenEye OEToolkits 1.7.6CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cccc5c4cccc5
CACTVS 3.370C[CH](Oc1cccc2ccccc12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cccc5c4cccc5
CACTVS 3.370C[C@H](Oc1cccc2ccccc12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5
Name:(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
ChEMBL: CHEMBL2348823
ZINC: ZINC000095601520
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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