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BioLiP

PDB CCD ID: GSZ
Number of entries in BioLiP: 2
Chemical formula: C20 H28 N3 O4
InChI: InChI=1S/C20H27N3O4/c1-12(2)20(27)22-16-18(26)17(25)15(11-24)23-10-14(21-19(16)23)9-8-13-6-4-3-5-7-13/h3-7,10,12,15-18,24-26H,8-9,11H2,1-2H3,(H,22,27)/p+1/t15-,16-,17-,18-/m1/s1
InChIKey: YCPLHXLUOSXDJD-BRSBDYLESA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(=O)NC1c2[nH]c(c[n+]2C(C(C1O)O)CO)CCc3ccccc3
CACTVS 3.341CC(C)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)[n+]2cc(CCc3ccccc3)[nH]c12
ACDLabs 10.04O=C(NC3c1[n+](cc(n1)CCc2ccccc2)C(C(O)C3O)CO)C(C)C
CACTVS 3.341CC(C)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc(CCc3ccccc3)[nH]c12
OpenEye OEToolkits 1.5.0CC(C)C(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)CCc3ccccc3
Name:N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-2-METHYLPROPANAMIDE
ZINC: ZINC000103543715
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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