SEQ2FUN

BioLiP

PDB CCD ID: A1CBC
Number of entries in BioLiP: 1
Chemical formula: C14 H16 Cl N3 O2
InChI: InChI=1S/C14H16ClN3O2/c1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3
InChIKey: JGEAPQXGVPIXAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)OC(=O)CCn1cnc(n1)c2cccc(c2)Cl
ACDLabs 14.52Clc1cccc(c1)c1ncn(CCC(=O)OC(C)C)n1
CACTVS 3.385CC(C)OC(=O)CCn1cnc(n1)c2cccc(Cl)c2
Name:propan-2-yl 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl]propanoate
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).