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BioLiP

PDB CCD ID: 33H
Number of entries in BioLiP: 1
Chemical formula: C24 H33 N O5 S
InChI: InChI=1S/C24H33NO5S/c1-15(26)12-20-22(27)25(19(14-30-20)16-8-6-5-7-9-16)18-13-17(10-11-24(2,3)4)31-21(18)23(28)29/h13,15-16,19-20,26H,5-9,12,14H2,1-4H3,(H,28,29)/t15-,19+,20-/m1/s1
InChIKey: HBHITDKHOXLFLK-UIAACRFSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C
CACTVS 3.385C[CH](O)C[CH]1OC[CH](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C
ACDLabs 12.01O=C3N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C2CCCCC2)COC3CC(O)C
OpenEye OEToolkits 1.9.2C[C@H](C[C@@H]1C(=O)N([C@@H](CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O
OpenEye OEToolkits 1.9.2CC(CC1C(=O)N(C(CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O
Name:3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid
ChEMBL: CHEMBL3315112
ZINC: ZINC000113817640
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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