SEQ2FUN

BioLiP

PDB CCD ID: A1I4Y
Number of entries in BioLiP: 2
Chemical formula: C27 H37 N5 O4
InChI: InChI=1S/C27H37N5O4/c1-29-26(34)22(14-18-9-11-30-12-10-18)31-27(35)23-15-20(19-6-3-2-4-7-19)17-32(23)25(33)16-21(28)24-8-5-13-36-24/h5,8-13,19-23H,2-4,6-7,14-17,28H2,1H3,(H,29,34)(H,31,35)/t20-,21+,22+,23+/m1/s1
InChIKey: SXOXGCGOYIMWNS-LDVJMBRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)C(Cc1ccncc1)NC(=O)C2CC(CN2C(=O)CC(c3ccco3)N)C4CCCCC4
CACTVS 3.385CNC(=O)[CH](Cc1ccncc1)NC(=O)[CH]2C[CH](CN2C(=O)C[CH](N)c3occc3)C4CCCCC4
CACTVS 3.385CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3occc3)C4CCCCC4
OpenEye OEToolkits 2.0.7CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@@H](c3ccco3)N)C4CCCCC4
Name:(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(furan-2-yl)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).