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BioLiP

PDB CCD ID: HN5
Number of entries in BioLiP: 1
Chemical formula: C20 H31 N O3
InChI: InChI=1S/C20H31NO3/c1-20(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16(22)18-19(24)17(23)12-21(15)18/h4-5,7-8,15-19,22-24H,6,9-12H2,1-3H3/t15-,16+,17+,18+,19+/m0/s1
InChIKey: QXPSLCODOUKVQZ-UURKPOQGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)c1ccc(CC[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)c1ccc(cc1)CCC2CCC(C3N2CC(C3O)O)O
OpenEye OEToolkits 1.5.0CC(C)(C)c1ccc(cc1)CC[C@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O
CACTVS 3.341CC(C)(C)c1ccc(CC[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1
ACDLabs 10.04OC1CCC(N2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C
Name:(1S,2R,5S,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol;
(1S,2R,5S,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
ZINC: ZINC000058660324
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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