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BioLiP

PDB CCD ID: G6K
Number of entries in BioLiP: 2
Chemical formula: C22 H28 N8 O2 S
InChI: InChI=1S/C22H28N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h3-4,6,12,15H,2,5,7-11,13-14H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKey: JSHRNKDQLCOTRI-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(=O)N1CC[C@@H](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2
OpenEye OEToolkits 1.7.6CCC(=O)N1CC[C@@H](C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5
CACTVS 3.370CCC(=O)N1CC[CH](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2
ACDLabs 12.01O=C(N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5)CC
OpenEye OEToolkits 1.7.6CCC(=O)N1CCC(C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5
Name:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one
ZINC: ZINC000095921174
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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