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BioLiP

PDB CCD ID: A1INO
Number of entries in BioLiP: 2
Chemical formula: C31 H44 N4 O6
InChI: InChI=1S/C31H44N4O6/c1-21-14-16-34-20-24(32-33-34)12-9-17-40-31(37)25-13-7-8-15-35(25)30(36)28(22-10-5-4-6-11-22)23-18-26(38-2)29(39-3)27(19-23)41-21/h18-22,25,28H,4-17H2,1-3H3/t21-,25-,28-/m0/s1
InChIKey: YQIADJASNGMGCE-QLADTWODSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2cc(O[C@@H](C)CCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
OpenEye OEToolkits 2.0.7CC1CCn2cc(nn2)CCCOC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)O1)C5CCCCC5
OpenEye OEToolkits 2.0.7C[C@H]1CCn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)O1)C5CCCCC5
CACTVS 3.385COc1cc2cc(O[CH](C)CCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
Name:3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-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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