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BioLiP

PDB CCD ID: 1AM
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N6 O3 S
InChI: InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
InChIKey: KLJVDMAOKMSBQX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)C(=O)N(C2)c3nc(cs3)C(=O)Nc4cnccc4N5CCNCC5
CACTVS 3.370COc1ccc2CN(C(=O)c2c1)c3scc(n3)C(=O)Nc4cnccc4N5CCNCC5
ACDLabs 12.01O=C5c1c(ccc(OC)c1)CN5c2nc(cs2)C(=O)Nc4c(N3CCNCC3)ccnc4
Name:2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
ChEMBL: CHEMBL2381116
ZINC: ZINC000095921334
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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