SEQ2FUN

BioLiP

PDB CCD ID: A1INX
Number of entries in BioLiP: 2
Chemical formula: C32 H46 N4 O6
InChI: InChI=1S/C32H46N4O6/c1-21-16-25-19-36(34-33-25)22(2)13-15-41-28-18-24(17-27(39-3)30(28)40-4)29(23-10-6-5-7-11-23)31(37)35-14-9-8-12-26(35)32(38)42-20-21/h17-19,21-23,26,29H,5-16,20H2,1-4H3/t21-,22+,26-,29-/m0/s1
InChIKey: KYEGZUVYNFTHPD-LEEWXGEHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2cc(OCC[C@@H](C)n3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
CACTVS 3.385COc1cc2cc(OCC[CH](C)n3cc(C[CH](C)COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
OpenEye OEToolkits 2.0.7CC1CCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OCC(Cc4cn1nn4)C)C5CCCCC5
OpenEye OEToolkits 2.0.7C[C@@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OC[C@H](Cc4cn1nn4)C)C5CCCCC5
Name:3-cyclohexyl-17-hydroxy-16,17-dimethoxy-12-methyl-15,18-dioxa-5-aza-1lambda5,17lambda5-diphosphapentacyclo[17.3.1.01,10.05,10.011,19]tricosa-10,19(23)-diene-4,11-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).