SEQ2FUN

BioLiP

PDB CCD ID: A1B53
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N3 O3
InChI: InChI=1S/C15H19N3O3/c1-9-4-3-5-10(6-9)13(15(21)17-2)18-8-11(14(16)20)7-12(18)19/h3-6,11,13H,7-8H2,1-2H3,(H2,16,20)(H,17,21)/t11-,13-/m0/s1
InChIKey: LDFRWHLYLLJBKU-AAEUAGOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[C@H](N1C[C@H](CC1=O)C(N)=O)c2cccc(C)c2
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)[C@H](C(=O)NC)N2C[C@H](CC2=O)C(=O)N
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)C(C(=O)NC)N2CC(CC2=O)C(=O)N
ACDLabs 14.52O=C(NC)C(c1cccc(C)c1)N1CC(CC1=O)C(N)=O
CACTVS 3.385CNC(=O)[CH](N1C[CH](CC1=O)C(N)=O)c2cccc(C)c2
Name:(3S)-1-[(1S)-2-(methylamino)-1-(3-methylphenyl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
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).