SEQ2FUN

BioLiP

PDB CCD ID: CO9
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N5 O5
InChI: InChI=1S/C22H25N5O5/c1-12(23)20-26-17(11-32-20)21(29)27-8-4-7-18(27)19(28)25-16(22(30)31)9-13-10-24-15-6-3-2-5-14(13)15/h2-3,5-6,10-12,16,18,24H,4,7-9,23H2,1H3,(H,25,28)(H,30,31)/t12-,16-,18-/m0/s1
InChIKey: FBRCDLGEWAXPMI-IWEFOYFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](c1nc(co1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)O)N
ACDLabs 10.04O=C(c1nc(oc1)C(N)C)N4C(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCC4
CACTVS 3.341C[CH](N)c1occ(n1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O
OpenEye OEToolkits 1.5.0CC(c1nc(co1)C(=O)N2CCCC2C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)N
CACTVS 3.341C[C@H](N)c1occ(n1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O
Name:1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-PROLYL-L-TRYPTOPHAN
ChEMBL: CHEMBL393164
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).