SEQ2FUN

BioLiP

PDB CCD ID: A1INU
Number of entries in BioLiP: 2
Chemical formula: C31 H44 N4 O6
InChI: InChI=1S/C31H44N4O6/c1-21-18-34-19-24(32-33-34)12-9-15-40-31(37)25-13-7-8-14-35(25)30(36)28(22-10-5-4-6-11-22)23-16-26(38-2)29(39-3)27(17-23)41-20-21/h16-17,19,21-22,25,28H,4-15,18,20H2,1-3H3/t21-,25+,28+/m1/s1
InChIKey: VVJDGLCOUGEKPB-ZNFSXRAMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1Cn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5
CACTVS 3.385COc1cc2cc(OC[CH](C)Cn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
OpenEye OEToolkits 2.0.7CC1Cn2cc(nn2)CCCOC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5
CACTVS 3.385COc1cc2cc(OC[C@H](C)Cn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Name:3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-1-aza-1lambda5-polona-1,18-distannapentacyclo[15.7.0.01,10.010,10.011,16]eicosane-2,12-quinone
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).