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BioLiP

PDB CCD ID: A1INN
Number of entries in BioLiP: 2
Chemical formula: C29 H40 N4 O6
InChI: InChI=1S/C29H40N4O6/c1-36-24-17-21-18-25(37-2)27(24)38-15-8-13-32-19-22(30-31-32)12-16-39-29(35)23-11-6-7-14-33(23)28(34)26(21)20-9-4-3-5-10-20/h17-20,23,26H,3-16H2,1-2H3/t23-,26-/m0/s1
InChIKey: WLVDUSVHWUVZCC-OZXSUGGESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2cc(OC)c1OCCCn3cc(CCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OCCCn3cc(nn3)CCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)OC
CACTVS 3.385COc1cc2cc(OC)c1OCCCn3cc(CCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OCCCn3cc(nn3)CCOC(=O)C4CCCCN4C(=O)C2C5CCCCC5)OC
Name:3-cyclohexyl-1,19-dimethoxy-11,16-dioxa-19lambda4-polona-1,13-diaza-2lambda5-polonapentacyclo[16.4.0.04,9.013,19.020,25]docosane-2,12-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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