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BioLiP

PDB CCD ID: RW3
Number of entries in BioLiP: 1
Chemical formula: C29 H28 N10 O S
InChI: InChI=1S/C29H28N10OS/c1-17(40)33-29-35-22-8-7-19(14-23(22)41-29)25-24-26(30)31-16-32-28(24)39(36-25)15-20-13-18-5-3-4-6-21(18)34-27(20)38-11-9-37(2)10-12-38/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H,33,35,40)
InChIKey: PROYLAOFEKHQGS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(=O)Nc1nc2ccc(cc2s1)c3c4c(ncnc4n(n3)Cc5cc6ccccc6nc5N7CCN(CC7)C)N
ACDLabs 10.04O=C(Nc1nc2ccc(cc2s1)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5)C
CACTVS 3.352CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc47
Name:N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide
ChEMBL: CHEMBL1213117
ZINC: ZINC000051768790
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)(download the PDF file).
  • 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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