SEQ2FUN

BioLiP

PDB CCD ID: A1INP
Number of entries in BioLiP: 2
Chemical formula: C32 H46 N4 O6
InChI: InChI=1S/C32H46N4O6/c1-22-19-35-20-25(33-34-35)13-8-10-16-41-32(38)26-14-7-9-15-36(26)31(37)29(23-11-5-4-6-12-23)24-17-27(39-2)30(40-3)28(18-24)42-21-22/h17-18,20,22-23,26,29H,4-16,19,21H2,1-3H3/t22-,26-,29-/m0/s1
InChIKey: YTXVEIDMQBSYLS-ONALNCHISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1Cn2cc(nn2)CCCCOC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5
OpenEye OEToolkits 2.0.7C[C@H]1Cn2cc(nn2)CCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5
CACTVS 3.385COc1cc2cc(OC[CH](C)Cn3cc(CCCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
CACTVS 3.385COc1cc2cc(OC[C@@H](C)Cn3cc(CCCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Name:3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-19lambda4-thia-5-aza-18-stannapentacyclo[15.7.0.01,10.010,10.018,23]tetracosa-13,20-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).