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BioLiP

PDB CCD ID: CFY
Number of entries in BioLiP: 0
Chemical formula: C23 H22 N4 O5 S
InChI: InChI=1S/C23H22N4O5S/c24-19(11-14-4-2-1-3-5-14)23(32)26-18(13-33-23)21-25-17(22(31)27(21)12-20(29)30)10-15-6-8-16(28)9-7-15/h1-10,19,28,32H,11-13,24H2,(H,29,30)/b17-10-/t19-,23+/m0/s1
InChIKey: XPQLTRRXETWBBT-IGJXYHSOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](Cc1ccccc1)[C]2(O)SCC(=N2)C3=NC(=Cc4ccc(O)cc4)C(=O)N3CC(O)=O
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(C2(N=C(CS2)C3=NC(=Cc4ccc(cc4)O)C(=O)N3CC(=O)O)O)N
ACDLabs 12.01O=C(O)CN1C(=O)C(\N=C1C2=NC(O)(SC2)C(N)Cc3ccccc3)=C\c4ccc(O)cc4
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H]([C@@]2(N=C(CS2)C3=N/C(=C\c4ccc(cc4)O)/C(=O)N3CC(=O)O)O)N
CACTVS 3.370N[C@@H](Cc1ccccc1)[C@@]2(O)SCC(=N2)C3=NC(=C\c4ccc(O)cc4)/C(=O)N3CC(O)=O
Name:[(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
CHROMOPHORE (PHE-CYS-TYR-GLY)
ZINC: ZINC000098208740
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)(download the PDF file).
  • 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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