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BioLiP

PDB CCD ID: A1INR
Number of entries in BioLiP: 2
Chemical formula: C31 H44 N4 O6
InChI: InChI=1S/C31H44N4O6/c1-21-14-17-40-27-19-23(18-26(38-2)29(27)39-3)28(22-10-5-4-6-11-22)30(36)34-15-8-7-13-25(34)31(37)41-16-9-12-24-20-35(21)33-32-24/h18-22,25,28H,4-17H2,1-3H3/t21-,25-,28-/m0/s1
InChIKey: DYXFIIHVUAPFDY-QLADTWODSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OCCCc4cn1nn4)C5CCCCC5
OpenEye OEToolkits 2.0.7CC1CCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OCCCc4cn1nn4)C5CCCCC5
CACTVS 3.385COc1cc2cc(OCC[CH](C)n3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
CACTVS 3.385COc1cc2cc(OCC[C@H](C)n3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Name:3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone
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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