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BioLiP

PDB CCD ID: SB1
Number of entries in BioLiP: 2
Chemical formula: C24 H39 N O6
InChI: InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1
InChIKey: VUCSBBBCFXBFFY-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O)C
CACTVS 3.341CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[CH]2CCCCN2C(=O)C1=O
OpenEye OEToolkits 1.5.0CC1(COC(=O)CCCCCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O)C
ACDLabs 10.04O=C1OCCCCCCCCCCCC(=O)OCC(C(=O)C(=O)N2C1CCCC2)(C)C
CACTVS 3.341CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O
Name:(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE
ChEMBL: CHEMBL1235837
DrugBank: DB08520
ZINC: ZINC000005963681
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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