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BioLiP

PDB CCD ID: 4M9
Number of entries in BioLiP: 0
Chemical formula: C18 H17 N5 O4
InChI: InChI=1S/C18H17N5O4/c19-12(5-6-15(20)24)17-22-14(18(27)23(17)9-16(25)26)7-10-8-21-13-4-2-1-3-11(10)13/h1-4,7-8,19,21H,5-6,9H2,(H2,20,24)(H,25,26)/b14-7-,19-12+
InChIKey: UOHBXOSUOAWUJS-VFODATLMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)CCC(=N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(=N)CCC(=O)N)CC(=O)O
OpenEye OEToolkits 2.0.7[H]/N=C(\CCC(=O)N)/C1=N/C(=C\c2c[nH]c3c2cccc3)/C(=O)N1CC(=O)O
ACDLabs 12.01O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23
CACTVS 3.385NC(=O)CCC(=N)C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O
Name:(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide;
CHROMOPHORE (GLN-TRP-GLY)
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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