SEQ2FUN

BioLiP

PDB CCD ID: A1BVC
Number of entries in BioLiP: 2
Chemical formula: C22 H33 F N4 O4
InChI: InChI=1S/C22H33FN4O4/c1-13(24-5)19(28)26-18(22(2,3)4)21(30)27-11-7-8-17(27)20(29)25-16-12-14(31-6)9-10-15(16)23/h9-10,12-13,17-18,24H,7-8,11H2,1-6H3,(H,25,29)(H,26,28)/t13-,17+,18-/m1/s1
InChIKey: MXGXCRZQXYAMPT-JEBQAFNWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C(=O)NC(C(=O)N1CCCC1C(=O)Nc2cc(ccc2F)OC)C(C)(C)C)NC
ACDLabs 14.52O=C(Nc1cc(OC)ccc1F)C1CCCN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C
CACTVS 3.385CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)Nc2cc(OC)ccc2F)C(C)(C)C
CACTVS 3.385CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc2cc(OC)ccc2F)C(C)(C)C
OpenEye OEToolkits 3.1.0.0C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc2cc(ccc2F)OC)C(C)(C)C)NC
Name:N-methyl-L-alanyl-3-methyl-L-valyl-N-(2-fluoro-5-methoxyphenyl)-L-prolinamide
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).