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BioLiP

PDB CCD ID: 1HI
Number of entries in BioLiP: 3
Chemical formula: C12 H14 N2 O
InChI: InChI=1S/C12H14N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m0/s1
InChIKey: MNJITFGKRQIUJN-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CNC[C@H](C1)c2oc3ccccc3n2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(o2)C3CCCNC3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(o2)[C@H]3CCCNC3
CACTVS 3.385C1CNC[CH](C1)c2oc3ccccc3n2
Name:2-[(3S)-piperidin-3-yl]-1,3-benzoxazole
ZINC: ZINC000004205325
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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