SEQ2FUN

BioLiP

PDB CCD ID: ULK
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N3 O3
InChI: InChI=1S/C19H21N3O3/c1-11-8-14(11)22-18(24)13-9-15(21-16(10-13)19(25)20-2)17(23)12-6-4-3-5-7-12/h3-7,9-11,14,17,23H,8H2,1-2H3,(H,20,25)(H,22,24)/t11-,14-,17-/m0/s1
InChIKey: OJSKWCXPUVTNCF-YLVFBTJISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC1NC(=O)c2cc(nc(c2)C(=O)NC)C(c3ccccc3)O
OpenEye OEToolkits 2.0.7C[C@H]1C[C@@H]1NC(=O)c2cc(nc(c2)C(=O)NC)[C@H](c3ccccc3)O
CACTVS 3.385CNC(=O)c1cc(cc(n1)[CH](O)c2ccccc2)C(=O)N[CH]3C[CH]3C
CACTVS 3.385CNC(=O)c1cc(cc(n1)[C@@H](O)c2ccccc2)C(=O)N[C@H]3C[C@@H]3C
Name:~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide
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).