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BioLiP

PDB CCD ID: G96
Number of entries in BioLiP: 8
Chemical formula: C24 H27 N7 O3
InChI: InChI=1S/C24H27N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5-7-9-15)27-17(10-11-24(2,3)32)20(18)28-23(31)21-22(26)30-34-29-21/h5-9,13,16,32H,4,12,14,25H2,1-3H3,(H2,26,30)/t16-/m1/s1
InChIKey: YFXZFROOGCONFB-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@@H](Cc4ccccc4)N
CACTVS 3.370CCn1c2cc(OC[CH](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N
CACTVS 3.370CCn1c2cc(OC[C@H](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N
OpenEye OEToolkits 1.7.0CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC(Cc4ccccc4)N
ACDLabs 12.01n1onc(N)c1c2nc4c(n2CC)cc(OCC(N)Cc3ccccc3)nc4C#CC(O)(C)C
Name:4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
ChEMBL: CHEMBL1098938
ZINC: ZINC000034285194
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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