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BioLiP

PDB CCD ID: A1IN1
Number of entries in BioLiP: 2
Chemical formula: C29 H41 N O7
InChI: InChI=1S/C29H41NO7/c1-33-24-19-22-20-25(34-2)27(24)36-18-10-16-35-15-8-9-17-37-29(32)23-13-6-7-14-30(23)28(31)26(22)21-11-4-3-5-12-21/h8-9,19-21,23,26H,3-7,10-18H2,1-2H3/b9-8+/t23-,26-/m0/s1
InChIKey: FUTIXVBBDMLNAR-XMQNWNBQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OCCCOC/C=C/COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC
CACTVS 3.385COc1cc2cc(OC)c1OCCCOCC=CCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OCCCOCC=CCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC
CACTVS 3.385COc1cc2cc(OC)c1OCCCOC\C=C\COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
Name:(2~{S},9~{S},13~{E})-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.0^{4,9}]pentacosa-1(24),13,21(25),22-tetraene-3,10-dione
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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