SEQ2FUN

BioLiP

PDB CCD ID: D0F
Number of entries in BioLiP: 2
Chemical formula: C23 H32 N2 O4
InChI: InChI=1S/C23H32N2O4/c26-21(14-13-17-8-3-1-4-9-17)25-15-7-12-20(25)22(27)24-19(23(28)29)16-18-10-5-2-6-11-18/h2,5-6,10-11,17,19-20H,1,3-4,7-9,12-16H2,(H,24,27)(H,28,29)/t19-,20-/m0/s1
InChIKey: FYUKGHZWIUVSTO-PMACEKPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)CCC3CCCCC3
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)CCC3CCCCC3
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3
Name:(2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid;
N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine
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).