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BioLiP

PDB CCD ID: A1INK
Number of entries in BioLiP: 2
Chemical formula: C30 H42 N4 O6
InChI: InChI=1S/C30H42N4O6/c1-37-25-18-22-19-26(28(25)38-2)39-17-9-14-33-20-23(31-32-33)12-8-16-40-30(36)24-13-6-7-15-34(24)29(35)27(22)21-10-4-3-5-11-21/h18-21,24,27H,3-17H2,1-2H3/t24-,27-/m0/s1
InChIKey: KBEFRQWYVBCTFI-IGKIAQTJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2cc(OCCCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OC)OCCCn3cc(nn3)CCCOC(=O)C4CCCCN4C(=O)C2C5CCCCC5
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OC)OCCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5
CACTVS 3.385COc1cc2cc(OCCCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Name:2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[18.2.1.01,6.06,10]tricosane-3,12-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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