SEQ2FUN

BioLiP

PDB CCD ID: E22
Number of entries in BioLiP: 1
Chemical formula: C27 H30 N4 O4
InChI: InChI=1S/C27H30N4O4/c28-18-24(32)22(17-21-12-7-15-29-26(21)34)31-27(35)23(16-20-10-5-2-6-11-20)30-25(33)14-13-19-8-3-1-4-9-19/h1-6,8-11,13-14,21-24,32H,7,12,15-17H2,(H,29,34)(H,30,33)(H,31,35)/b14-13+/t21-,22-,23-,24-/m0/s1
InChIKey: UJFNOZFDUMAJFU-XSAZPJIKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)\C=C\c3ccccc3
OpenEye OEToolkits 2.0.4c1ccc(cc1)CC(C(=O)NC(CC2CCCNC2=O)C(C#N)O)NC(=O)C=Cc3ccccc3
CACTVS 3.385O[CH](C#N)[CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3
OpenEye OEToolkits 2.0.4c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H](C#N)O)NC(=O)/C=C/c3ccccc3
Name:(2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
ZINC: ZINC000210333994
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).