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BioLiP

PDB CCD ID: NN4
Number of entries in BioLiP: 8
Chemical formula: C22 H30 N2 O4
InChI: InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22-
InChIKey: MNVKIDPRYUGTTG-YINOZDTMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)Oc4ccc(cc4)OC
CACTVS 3.341COc1ccc(OC(C)(C)C(=O)NC2[CH]3CC4C[CH]2CC(C4)(C3)C(N)=O)cc1
ACDLabs 10.04O=C(N)C14CC3CC(CC(C1)C3NC(=O)C(Oc2ccc(OC)cc2)(C)C)C4
OpenEye OEToolkits 1.5.0CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(C3)(C2)C(=O)N)Oc4ccc(cc4)OC
CACTVS 3.341COc1ccc(OC(C)(C)C(=O)NC2[C@H]3CC4C[C@@H]2CC(C4)(C3)C(N)=O)cc1
Name:(1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE
DrugBank: DB08280
ZINC: ZINC000100036578
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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