SEQ2FUN

BioLiP

PDB CCD ID: TGN
Number of entries in BioLiP: 2
Chemical formula: C16 H22 N O5 P
InChI: InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1
InChIKey: WJTKWTJTOSZMKO-PMOUVXMZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C2CCC1C(C(C2)OP(=O)(c3ccccc3)O)C(=O)OC
OpenEye OEToolkits 1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O[P@](=O)(c3ccccc3)O)C(=O)OC
CACTVS 3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)O[P](O)(=O)c3ccccc3
ACDLabs 10.04O=C(OC)C3C1N(C)C(CC1)CC3OP(=O)(O)c2ccccc2
CACTVS 3.341COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)O[P@](O)(=O)c3ccccc3
Name:3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER
DrugBank: DB08618
ZINC: ZINC000016051773
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).