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BioLiP

PDB CCD ID: G98
Number of entries in BioLiP: 8
Chemical formula: C24 H29 N7 O3
InChI: InChI=1S/C24H29N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,29-30,32H,4,11,13,25-26H2,1-3H3/t18-/m0/s1
InChIKey: LYSNCXJOXXQEIU-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4
OpenEye OEToolkits 1.7.6CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)OC(CCN)c4ccccc4
CACTVS 3.385CCn1c2cc(O[CH](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4
OpenEye OEToolkits 1.7.6CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4
ACDLabs 12.01OC(C#Cc3nc(OC(c1ccccc1)CCN)cc2n(c(nc23)C=4NONC=4N)CC)(C)C
Name:4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
ZINC: ZINC000263620726
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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