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BioLiP

PDB CCD ID: V1P
Number of entries in BioLiP: 6
Chemical formula: C24 H35 N5 O4
InChI: InChI=1S/C24H35N5O4/c1-3-24(32,33)13-9-5-8-12-18(26-23(31)17-14-29(2)15-17)19-20(21(25)30)28-22(27-19)16-10-6-4-7-11-16/h4,6-7,10-11,17-18,32-33H,3,5,8-9,12-15H2,1-2H3,(H2,25,30)(H,26,31)(H,27,28)/t18-/m0/s1
InChIKey: MYVMGGDKZVVQFO-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(nc2C(N)=O)c3ccccc3
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(nc2C(N)=O)c3ccccc3
ACDLabs 12.01O=C(C1CN(C)C1)NC(CCCCCC(CC)(O)O)c3nc(c2ccccc2)nc3C(N)=O
Name:5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide
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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