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BioLiP

PDB CCD ID: CRU
Number of entries in BioLiP: 2
Chemical formula: C16 H15 N3 O6
InChI: InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,17,20H,5-6,8H2,(H,21,22)(H,23,24)/b12-7+,17-11-
InChIKey: HQWMTGYOYORUQE-ZLCHUIHLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(ccc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)O)CC(=O)O)O
OpenEye OEToolkits 1.7.2[H]/N=C(/CCC(=O)O)\C1=N/C(=C/c2ccc(cc2)O)/C(=O)N1CC(=O)O
CACTVS 3.370OC(=O)CCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
CACTVS 3.370OC(=O)CCC(=N)C1=N\C(=C\c2ccc(O)cc2)C(=O)N1CC(O)=O
ACDLabs 12.01O=C1C(\N=C(C(=[N@H])CCC(=O)O)N1CC(=O)O)=C/c2ccc(O)cc2
Name:4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID;
CHROMOPHORE (GLU-TYR-GLY)
DrugBank: DB04668
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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