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BioLiP

PDB CCD ID: PVJ
Number of entries in BioLiP: 1
Chemical formula: C28 H30 F N3 O6 S
InChI: InChI=1S/C28H30FN3O6S/c1-28(15-25(33)32-27-30-9-11-39-27)21-14-24(38-18-5-6-20(26(34)35)22(29)13-18)23(12-17(21)7-8-31-28)37-16-19-4-2-3-10-36-19/h5-6,9,11-14,19,31H,2-4,7-8,10,15-16H2,1H3,(H,34,35)(H,30,32,33)/t19-,28+/m0/s1
InChIKey: VYXFBZAJVWTJQP-HMILPKGGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]1(CC(=O)Nc2sccn2)NCCc3cc(OC[CH]4CCCCO4)c(Oc5ccc(C(O)=O)c(F)c5)cc13
OpenEye OEToolkits 2.0.7C[C@]1(c2cc(c(cc2CCN1)OC[C@@H]3CCCCO3)Oc4ccc(c(c4)F)C(=O)O)CC(=O)Nc5nccs5
ACDLabs 12.01N1CCc4c(C1(C)CC(Nc2nccs2)=O)cc(c(OCC3CCCCO3)c4)Oc5cc(c(cc5)C(O)=O)F
CACTVS 3.385C[C@]1(CC(=O)Nc2sccn2)NCCc3cc(OC[C@@H]4CCCCO4)c(Oc5ccc(C(O)=O)c(F)c5)cc13
OpenEye OEToolkits 2.0.7CC1(c2cc(c(cc2CCN1)OCC3CCCCO3)Oc4ccc(c(c4)F)C(=O)O)CC(=O)Nc5nccs5
Name:2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic 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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