SEQ2FUN

BioLiP

PDB CCD ID: NLX
Number of entries in BioLiP: 12
Chemical formula: C20 H24 N O4
InChI: InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1
InChIKey: PCSQOABIHJXZMR-YNUHATHGSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[N@@+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O)CC=C
CACTVS 3.385C[N@+]1(CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35)CC=C
ACDLabs 12.01O=C5C3Oc1c2c(ccc1O)CC4C(O)(C23CC[N+]4(C)C/C=C)CC5
OpenEye OEToolkits 1.7.6C[N+]1(CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O)CC=C
CACTVS 3.385C[N+]1(CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CCC4=O)c35)CC=C
Name:(5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM;
N-METHYLNALOXONIUM
DrugBank: DB04509
ZINC: ZINC000247655549
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).