SEQ2FUN

BioLiP

PDB CCD ID: XT9
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N2 O3
InChI: InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1
InChIKey: SZCSIOFISXRVGM-UBDCPRGSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC
CACTVS 3.385CCCN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CC[CH]4N)c35
CACTVS 3.385CCCN1CC[C@@]23[C@H]4Oc5c(O)ccc(C[C@H]1[C@]2(O)CC[C@H]4N)c35
OpenEye OEToolkits 2.0.7CCCN1CCC23c4c5ccc(c4OC2C(CCC3(C1C5)O)N)O
OpenEye OEToolkits 2.0.7CCCN1CC[C@@]23c4c5ccc(c4O[C@H]2[C@@H](CC[C@]3([C@@H]1C5)O)N)O
Name:6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
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).