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BioLiP

PDB CCD ID: JBJ
Number of entries in BioLiP: 17
Chemical formula: C29 H26 F N5 O3 S
InChI: InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)/t26-/m1/s1
InChIKey: VHQVOTINPRYDAO-AREMUKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(F)cc1[CH](N2Cc3ccc(cc3C2=O)c4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6
ACDLabs 12.01C(C(N4C(c1c(ccc(c1)c3ccc(N2CCNCC2)cc3)C4)=O)c5c(ccc(c5)F)O)(Nc6nccs6)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc3c(c2)C(=O)N(C3)C(c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC6
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc3c(c2)C(=O)N(C3)[C@H](c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC6
CACTVS 3.385Oc1ccc(F)cc1[C@@H](N2Cc3ccc(cc3C2=O)c4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6
Name:(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
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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