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BioLiP

PDB CCD ID: YOE
Number of entries in BioLiP: 9
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+/m0/s1
InChIKey: DQCKKXVULJGBQN-YGWPLHOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)O)O
ACDLabs 12.01O=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 2.0.7c1cc(c2c3c1C[C@H]4[C@]5([C@@]3(CCN4CC6CC6)[C@H](O2)C(=O)CC5)O)O
Name:nalterxone
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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