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BioLiP Library

PDB CCD ID: D08
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N2 O6
InChI: InChI=1S/C21H30N2O6/c1-27-19-7-6-15(12-20(19)28-16-4-2-3-5-16)18-13-17(29-22-18)14-21(26)23(8-10-24)9-11-25/h6-7,12,16-17,24-25H,2-5,8-11,13-14H2,1H3/t17-/m1/s1
InChIKey: VUQABPCUWUTWEU-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC2CCCC2)C3=NO[C@H](C3)CC(=O)N(CCO)CCO
CACTVS 3.385COc1ccc(cc1OC2CCCC2)C3=NO[C@@H](CC(=O)N(CCO)CCO)C3
CACTVS 3.385COc1ccc(cc1OC2CCCC2)C3=NO[CH](CC(=O)N(CCO)CCO)C3
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC2CCCC2)C3=NOC(C3)CC(=O)N(CCO)CCO
Name:2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide
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)(download the PDF file).
  • 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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