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BioLiP

PDB CCD ID: VR2
Number of entries in BioLiP: 1
Chemical formula: C20 H24 I N3 O2
InChI: InChI=1S/C20H24IN3O2/c1-16(9-15-26-19-4-2-17(21)3-5-19)8-12-23-13-14-24(20(23)25)18-6-10-22-11-7-18/h2-7,10-11,16H,8-9,12-15H2,1H3/t16-/m0/s1
InChIKey: SVYVYARVADIYRJ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Ic3ccc(OCCC(CCN2C(=O)N(c1ccncc1)CC2)C)cc3
CACTVS 3.385C[CH](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3
CACTVS 3.385C[C@H](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3
OpenEye OEToolkits 1.9.2C[C@@H](CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I
OpenEye OEToolkits 1.9.2CC(CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I
Name:1-[(3S)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one
ZINC: ZINC000098209537
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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