SEQ2FUN

BioLiP

PDB CCD ID: 5LW
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Cl2 N3 O3
InChI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19+/m0/s1
InChIKey: BQYJATMQXGBDHF-ORAYPTAESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
OpenEye OEToolkits 2.0.4CC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl
OpenEye OEToolkits 2.0.4C[C@H]1CO[C@@](O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl
CACTVS 3.385C[C@H]1CO[C@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
Name:1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;
Difenoconazole
ZINC: ZINC000005752094
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).