SEQ2FUN

BioLiP

PDB CCD ID: YEN
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N5 O11 P
InChI: InChI=1S/C21H30N5O11P/c1-24-17(28)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)25-14(6-7-18(29)30)21(33)26-15(19(23)31)10-16(22)27/h2-5,12,14-15H,6-10H2,1H3,(H2,22,27)(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,29,30)(H2,34,35,36)/t12-,14-,15-/m0/s1
InChIKey: NPYWTYXAKSZNLF-QEJZJMRPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N
OpenEye OEToolkits 1.7.0CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)N
CACTVS 3.370CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(N)=O
CACTVS 3.370CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
ACDLabs 12.01O=C(N)C(NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)CCC(=O)O)CC(=O)N
Name:N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide
ZINC: ZINC000098209636
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).