SEQ2FUN

BioLiP

PDB CCD ID: AYQ
Number of entries in BioLiP: 2
Chemical formula: C21 H29 N6 O10 P
InChI: InChI=1S/C21H29N6O10P/c1-25-20(32)16-15(9-2-4-10(5-3-9)37-38(34,35)36)17(16)21(33)26-11(6-7-13(22)28)19(31)27-12(18(24)30)8-14(23)29/h2-5,11-12,15-17H,6-8H2,1H3,(H2,22,28)(H2,23,29)(H2,24,30)(H,25,32)(H,26,33)(H,27,31)(H2,34,35,36)/t11-,12-,15-,16+,17+/m0/s1
InChIKey: RYXSIJXAOLAGQV-PASATYPHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
OpenEye OEToolkits 1.7.0CNC(=O)C1C(C1C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N)c2ccc(cc2)OP(=O)(O)O
ACDLabs 12.01O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCC(=O)N
OpenEye OEToolkits 1.7.0CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)c2ccc(cc2)OP(=O)(O)O
CACTVS 3.370CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O
Name:N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartamide
ZINC: ZINC000058661078
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).