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BioLiP

PDB CCD ID: OIM
Number of entries in BioLiP: 0
Chemical formula: C21 H26 N4 O6
InChI: InChI=1S/C21H26N4O6/c1-4-11(2)18(22)21(30)24-17(12(3)31-21)19-23-15(20(29)25(19)10-16(27)28)9-13-5-7-14(26)8-6-13/h5-9,11-12,18,26,30H,4,10,22H2,1-3H3,(H,27,28)/b15-9-/t11-,12+,18-,21+/m0/s1
InChIKey: LIQZHRFTMFYAKC-MMOVILGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H]([C@@]1(N=C([C@H](O1)C)C2=N/C(=C\c3ccc(cc3)O)/C(=O)N2CC(=O)O)O)N
CACTVS 3.385CC[CH](C)[CH](N)[C]1(O)O[CH](C)C(=N1)C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O
CACTVS 3.385CC[C@H](C)[C@H](N)[C@@]1(O)O[C@H](C)C(=N1)C2=N\C(=C/c3ccc(O)cc3)C(=O)N2CC(O)=O
ACDLabs 12.01O=C(O)CN2C(=N/C(=C\c1ccc(O)cc1)C2=O)C3=NC(O)(OC3C)C(N)C(C)CC
OpenEye OEToolkits 1.7.6CCC(C)C(C1(N=C(C(O1)C)C2=NC(=Cc3ccc(cc3)O)C(=O)N2CC(=O)O)O)N
Name:[(4Z)-2-{(2R,5R)-2-[(1S,2S)-1-amino-2-methylbutyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
PEPTIDE DERIVED CHROMOPHORE
ZINC: ZINC000098209263
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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