SEQ2FUN

BioLiP

PDB CCD ID: A1EY5
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N3 O2 S
InChI: InChI=1S/C24H25N3O2S/c28-22(16-26-24(29)20-12-13-25-15-20)27-23(21-7-4-14-30-21)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-11,14,20,23,25H,12-13,15-16H2,(H,26,29)(H,27,28)/t20-,23-/m1/s1
InChIKey: GCXGKCMCRJHICH-NFBKMPQASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CNC(=O)[CH]1CCNC1)N[CH](c2sccc2)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C(c3cccs3)NC(=O)CNC(=O)C4CCNC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)[C@H](c3cccs3)NC(=O)CNC(=O)[C@@H]4CCNC4
CACTVS 3.385O=C(CNC(=O)[C@@H]1CCNC1)N[C@@H](c2sccc2)c3ccc(cc3)c4ccccc4
Name:(3~{R})-~{N}-[2-oxidanylidene-2-[[(~{R})-(4-phenylphenyl)-thiophen-2-yl-methyl]amino]ethyl]pyrrolidine-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).