SEQ2FUN

BioLiP

PDB CCD ID: A1JEV
Number of entries in BioLiP: 2
Chemical formula: C14 H17 Cl N2 O3
InChI: InChI=1S/C14H17ClN2O3/c1-16-13(18)12(9-4-6-10(15)7-5-9)17-8-2-3-11(17)14(19)20/h4-7,11-12H,2-3,8H2,1H3,(H,16,18)(H,19,20)/t11?,12-/m0/s1
InChIKey: DTMLBCQUDFTTAJ-KIYNQFGBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)[C@@H](c1ccc(cc1)Cl)N2CCC[C@H]2C(=O)O
CACTVS 3.385CNC(=O)[C@H](N1CCC[C@H]1C(O)=O)c2ccc(Cl)cc2
CACTVS 3.385CNC(=O)[CH](N1CCC[CH]1C(O)=O)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CNC(=O)C(c1ccc(cc1)Cl)N2CCCC2C(=O)O
Name:(2~{S})-1-[(1~{R})-1-(4-chlorophenyl)-2-(methylamino)-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylic acid
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).