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BioLiP

PDB CCD ID: T7W
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N6 O4
InChI: InChI=1S/C20H22N6O4/c1-20(2,9-17(28)29)8-16(27)26-10-14-13(22-11-23-14)7-15(26)19-24-18(25-30-19)12-3-5-21-6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,22,23)(H,28,29)/t15-/m1/s1
InChIKey: BOQIHBGLAJGBMU-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(CC(=O)N1Cc2c([nH]cn2)CC1c3nc(no3)c4ccncc4)CC(=O)O
CACTVS 3.385CC(C)(CC(O)=O)CC(=O)N1Cc2nc[nH]c2C[CH]1c3onc(n3)c4ccncc4
OpenEye OEToolkits 2.0.7CC(C)(CC(=O)N1Cc2c([nH]cn2)C[C@@H]1c3nc(no3)c4ccncc4)CC(=O)O
CACTVS 3.385CC(C)(CC(O)=O)CC(=O)N1Cc2nc[nH]c2C[C@@H]1c3onc(n3)c4ccncc4
Name:(R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid;
3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid

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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