BioLiP

PDB

BioLiP

PDB CCD ID:

4DB

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O4

InChI:

InChI=1S/C14H17N3O4/c1-16(2)8-3-4-9-10(7-8)13(19)17(12(9)18)6-5-11(15)14(20)21/h3-4,7,11H,5-6,15H2,1-2H3,(H,20,21)/t11-/m0/s1

InChIKey:

PYWIWJYKCYMUMG-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 11.02	O=C(O)C(N)CCN2C(=O)c1ccc(cc1C2=O)N(C)C
CACTVS 3.352	CN(C)c1ccc2C(=O)N(CC[CH](N)C(O)=O)C(=O)c2c1
OpenEye OEToolkits 1.7.0	CN(C)c1ccc2c(c1)C(=O)N(C2=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.7.0	CN(C)c1ccc2c(c1)C(=O)N(C2=O)CC[C@@H](C(=O)O)N
CACTVS 3.352	CN(C)c1ccc2C(=O)N(CC[C@H](N)C(O)=O)C(=O)c2c1

Name:

(2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]butanoic acid

ZINC:

ZINC000058626707

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).