SEQ2FUN

BioLiP

PDB CCD ID: A1INS
Number of entries in BioLiP: 2
Chemical formula: C32 H46 N4 O6
InChI: InChI=1S/C32H46N4O6/c1-22-15-18-41-28-20-24(19-27(39-2)30(28)40-3)29(23-11-5-4-6-12-23)31(37)35-16-9-7-14-26(35)32(38)42-17-10-8-13-25-21-36(22)34-33-25/h19-23,26,29H,4-18H2,1-3H3/t22-,26-,29-/m0/s1
InChIKey: HBJBVDZIYYVDNJ-ONALNCHISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OCCCCc4cn1nn4)C5CCCCC5
OpenEye OEToolkits 2.0.7CC1CCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OCCCCc4cn1nn4)C5CCCCC5
CACTVS 3.385COc1cc2cc(OCC[CH](C)n3cc(CCCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
CACTVS 3.385COc1cc2cc(OCC[C@H](C)n3cc(CCCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Name:3-cyclohexyl-23,24-dimethoxy-17-methyl-11,22-dioxa-5-aza-23lambda5,24lambda5-diphospha-2,23lambda5-diphosphapentacyclo[21.2.1.01,18.05,10.018,23]hexacosa-18,24-diene-4,12-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).