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BioLiP

PDB CCD ID: 4DP
Number of entries in BioLiP: 0
Chemical formula: C13 H15 N3 O4
InChI: InChI=1S/C13H15N3O4/c1-15(2)7-3-4-8-9(5-7)12(18)16(11(8)17)6-10(14)13(19)20/h3-5,10H,6,14H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKey: NLRIIORQBUXJMD-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc2C(=O)N(C[CH](N)C(O)=O)C(=O)c2c1
OpenEye OEToolkits 1.5.0CN(C)c1ccc2c(c1)C(=O)N(C2=O)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0CN(C)c1ccc2c(c1)C(=O)N(C2=O)CC(C(=O)O)N
CACTVS 3.341CN(C)c1ccc2C(=O)N(C[C@H](N)C(O)=O)C(=O)c2c1
ACDLabs 10.04O=C(O)C(N)CN2C(=O)c1ccc(cc1C2=O)N(C)C
Name:3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL]-L-ALANINE;
4-(N,N-DIMETHYLAMINO)PHTHALIMIDOALANYL;
DAPA
ZINC: ZINC000034778355
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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