SEQ2FUN

BioLiP

PDB CCD ID: H6R
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O4
InChI: InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1
InChIKey: QZMKOYAKHMOPIL-GIGACSBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2
CACTVS 3.385O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2
OpenEye OEToolkits 2.0.7C#CCC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2
CACTVS 3.385O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)NC(=O)/C=C/c2ccccc2
Name:(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide
ChEMBL: CHEMBL5180964
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).