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BioLiP

PDB CCD ID: MMD
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N7 O3 S
InChI: InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
InChIKey: JEGHXKRHKHPBJD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(nc3)N)N4CCOCC4
ACDLabs 12.01O=S(=O)(N3c2nc(nc(c1cnc(nc1)N)c2CC3)N4CCOCC4)C
CACTVS 3.370C[S](=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4
Name:5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
ChEMBL: CHEMBL1684984
DrugBank: DB13051
ZINC: ZINC000066074200
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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