SEQ2FUN

BioLiP

PDB CCD ID: A1APV
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N O4
InChI: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
InChIKey: UZHSEJADLWPNLE-GRGSLBFTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c54
OpenEye OEToolkits 2.0.7C=CCN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O
CACTVS 3.385Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)C(=O)CC[C]35O)CC=C
CACTVS 3.385Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C
OpenEye OEToolkits 2.0.7C=CCN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O
Name:Naloxone;
3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one
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).