BioLiP

PDB

BioLiP

PDB CCD ID:

4DP

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	CN(C)c1ccc2C(=O)N(C[CH](N)C(O)=O)C(=O)c2c1
OpenEye OEToolkits 1.5.0	CN(C)c1ccc2c(c1)C(=O)N(C2=O)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0	CN(C)c1ccc2c(c1)C(=O)N(C2=O)CC(C(=O)O)N
CACTVS 3.341	CN(C)c1ccc2C(=O)N(C[C@H](N)C(O)=O)C(=O)c2c1
ACDLabs 10.04	O=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, 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).