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BioLiP

PDB CCD ID: HN3
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N O4
InChI: InChI=1S/C17H23NO4/c1-10-2-4-11(5-3-10)14(20)8-12-6-7-13(19)16-17(22)15(21)9-18(12)16/h2-5,12-13,15-17,19,21-22H,6-9H2,1H3/t12-,13-,15-,16-,17-/m1/s1
InChIKey: APAFVLSHHZZYGV-PVTMVUMOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)C[C@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O
ACDLabs 10.04O=C(c1ccc(cc1)C)CC2N3C(C(O)CC2)C(O)C(O)C3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O
CACTVS 3.341Cc1ccc(cc1)C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23
Name:1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone;
(1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
ZINC: ZINC000036422168
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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