SEQ2FUN

BioLiP

PDB CCD ID: A1CLJ
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N O4
InChI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)O)O
ACDLabs 14.52O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c54
CACTVS 3.385Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)C(=O)CC[C]35O)CC6CC6
CACTVS 3.385Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6
OpenEye OEToolkits 3.1.0.0c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)O)O
Name:17-(cyclopropylmethyl)-3,14-dihydroxy-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).