SEQ2FUN

BioLiP

PDB CCD ID: BF0
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N2 O6
InChI: InChI=1S/C25H32N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-5,14,16,18,23,28,31H,2-3,6-13H2,1H3,(H,26,29)/t16-,18-,23+,24+,25-/m1/s1
InChIKey: PGIBGSVRAVGQMY-OIUZVZFJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(=O)CCC(=O)NC1CCC2(C3Cc4ccc(c5c4C2(C1O5)CCN3CC6CC6)O)O
CACTVS 3.370COC(=O)CCC(=O)N[CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[C]2(CCN3CC6CC6)c45
ACDLabs 12.01O=C(OC)CCC(=O)NC1CCC5(O)C4N(CCC52c3c(ccc(O)c3OC12)C4)CC6CC6
CACTVS 3.370COC(=O)CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CC6)c45
OpenEye OEToolkits 1.7.6COC(=O)CCC(=O)N[C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O
Name:methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate;
beta-funaltrexamine, bound form
ZINC: ZINC000095921301
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).