SEQ2FUN

BioLiP

PDB CCD ID: A1I4W
Number of entries in BioLiP: 1
Chemical formula: C33 H47 N5 O6
InChI: InChI=1S/C33H47N5O6/c1-35-32(41)28(19-23-11-13-36-14-12-23)37-33(42)29-20-25(24-7-3-2-4-8-24)22-38(29)31(40)21-27(34)26-9-5-6-10-30(26)44-18-17-43-16-15-39/h5-6,9-14,24-25,27-29,39H,2-4,7-8,15-22,34H2,1H3,(H,35,41)(H,37,42)/t25-,27+,28+,29+/m1/s1
InChIKey: GDZUYXCMNWYMAG-ZIZDPRJYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@@H](c3ccccc3OCCOCCO)N)C4CCCCC4
OpenEye OEToolkits 2.0.7CNC(=O)C(Cc1ccncc1)NC(=O)C2CC(CN2C(=O)CC(c3ccccc3OCCOCCO)N)C4CCCCC4
CACTVS 3.385CNC(=O)[CH](Cc1ccncc1)NC(=O)[CH]2C[CH](CN2C(=O)C[CH](N)c3ccccc3OCCOCCO)C4CCCCC4
CACTVS 3.385CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3ccccc3OCCOCCO)C4CCCCC4
Name:(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-[2-[2-(2-hydroxyethyloxy)ethoxy]phenyl]propanoyl]-4-cyclohexyl-~{N}-[(2~{S})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-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).