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BioLiP Library

PDB CCD ID: 7TG
Number of entries in BioLiP: 4
Chemical formula: C20 H31 N2 O6 P
InChI: InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1
InChIKey: CIISYBZFZSWZLX-KKMIJOEASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN[C@H]1C[C@]23CC[C@@H]([C@H](C2)[C@@H]([C@@H](N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O
CACTVS 3.385CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1
OpenEye OEToolkits 2.0.7CNC1CC23CCC(C(C2)C(C(N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O
CACTVS 3.385CN[C@@H]1CN2[C@@H](Cc3ccc(OC)cc3)[C@@H](O)[C@H]4C[C@@]2(CC[C@@H]4O[P](O)(O)=O)C1
Name:[(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate
ZINC: ZINC000040682498
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)(download the PDF file).
  • 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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