SEQ2FUN

BioLiP

PDB CCD ID: 228
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N6 O3
InChI: InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
InChIKey: LBCGUKCXRVUULK-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc(nc(n1)n2ccnc2)N3CCC[CH]3C(=O)NCCc4ccc5OCOc5c4
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)n2ccnc2)N3CCCC3C(=O)NCCc4ccc5c(c4)OCO5
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5c(c4)OCO5
CACTVS 3.341Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5OCOc5c4
ACDLabs 10.04O=C(NCCc1ccc2OCOc2c1)C5N(c3nc(nc(c3)C)n4ccnc4)CCC5
Name:N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE
ChEMBL: CHEMBL376632
DrugBank: DB06916
ZINC: ZINC000034951255
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).