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BioLiP

PDB CCD ID: I01
Number of entries in BioLiP: 1
Chemical formula: C27 H26 F N3 O6
InChI: InChI=1S/C27H26FN3O6/c1-36-22-9-8-20(32)23(24(22)28)25(33)16-4-6-18(7-5-16)27(35)37-21-3-2-12-30-15-19(21)31-26(34)17-10-13-29-14-11-17/h4-11,13-14,19,21,30,32H,2-3,12,15H2,1H3,(H,31,34)/t19-,21-/m1/s1
InChIKey: VYPRIFLEMOQRJK-TZIWHRDSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O
CACTVS 3.341COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)O[CH]3CCCNC[CH]3NC(=O)c4ccncc4
CACTVS 3.341COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4
ACDLabs 10.04Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccncc3
OpenEye OEToolkits 1.5.0COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=O)c4ccncc4)O
Name:(4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL ESTER
ChEMBL: CHEMBL1233479
ZINC: ZINC000013559688
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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