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BioLiP

PDB CCD ID: LY3
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N9 O4
InChI: InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1
InChIKey: MXAFDBCLWLMXSI-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCc4n[nH]nn4)C(O)=O)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCc4n[nH]nn4)C(=O)O
CACTVS 3.341NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[CH](CCc4n[nH]nn4)C(O)=O)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)NC(CCc4n[nH]nn4)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)CCc4nnnn4
Name:2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID;
LY341770
DrugBank: DB03038
ZINC: ZINC000009682931
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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