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BioLiP

PDB CCD ID: 8X9
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N O2
InChI: InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
InChIKey: FTBQORVNHOIASH-CKYFFXLPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(O)=O
OpenEye OEToolkits 2.0.7CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN
CACTVS 3.385CCC1=C[CH]2[CH](C1)C[C]2(CN)CC(O)=O
OpenEye OEToolkits 2.0.7CCC1=CC2C(C1)CC2(CC(=O)O)CN
Name:2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;
Mirogabalin
ChEMBL: CHEMBL3545125
DrugBank: DB11825
ZINC: ZINC000113907790
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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