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BioLiP

PDB CCD ID: 8TL
Number of entries in BioLiP: 1
Chemical formula: C20 H35 N3 O5 S
InChI: InChI=1S/C20H35N3O5S/c1-7-16-19(25)22-15(9-11-29-6)18(24)21(10-8-13(2)3)12-17(22)23(28-16)20(26)27-14(4)5/h13-17H,7-12H2,1-6H3/t15-,16+,17-/m0/s1
InChIKey: WWMMWXUYOOJAEO-BBWFWOEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC)N2C1=O)C(=O)OC(C)C
OpenEye OEToolkits 2.0.6CC[C@@H]1C(=O)N2[C@H](CN(C(=O)[C@@H]2CCSC)CCC(C)C)N(O1)C(=O)OC(C)C
OpenEye OEToolkits 2.0.6CCC1C(=O)N2C(CN(C(=O)C2CCSC)CCC(C)C)N(O1)C(=O)OC(C)C
CACTVS 3.385CC[C@H]1ON([C@H]2CN(CCC(C)C)C(=O)[C@H](CCSC)N2C1=O)C(=O)OC(C)C
Name:propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
ChEMBL: CHEMBL4069005
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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