SEQ2FUN

BioLiP

PDB CCD ID: 6VZ
Number of entries in BioLiP: 1
Chemical formula: C27 H36 N6 O4
InChI: InChI=1S/C27H36N6O4/c1-29-25(34)23-12-20(14-33(23)27(35)18-5-6-19(13-28)24(11-18)36-2)32-9-7-21-22(15-32)30-16-31-26(21)37-10-8-17-3-4-17/h5-6,11,16-17,20,23H,3-4,7-10,12-15,28H2,1-2H3,(H,29,34)/t20-,23-/m0/s1
InChIKey: PZBPHXPZLFDRAP-REWPJTCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CNC(=O)C1CC(CN1C(=O)c2ccc(c(c2)OC)CN)N3CCc4c(ncnc4OCCC5CC5)C3
OpenEye OEToolkits 2.0.5CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc(c(c2)OC)CN)N3CCc4c(ncnc4OCCC5CC5)C3
CACTVS 3.385CNC(=O)[CH]1C[CH](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5
CACTVS 3.385CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5
Name:(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide
ChEMBL: CHEMBL4475942
ZINC: ZINC000584905121
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).