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BioLiP Library

PDB CCD ID: A1ANZ
Number of entries in BioLiP: 1
Chemical formula: C28 H34 N6 O3 S
InChI: InChI=1S/C28H34N6O3S/c1-18(2)26(21-8-7-19-6-5-13-38(35,36)24(19)14-21)33-28-22-16-23(32-27(22)30-17-31-28)20-9-10-29-25(15-20)37-12-11-34(3)4/h7-10,14-18,26H,5-6,11-13H2,1-4H3,(H2,30,31,32,33)/t26-/m1/s1
InChIKey: VPBOWMQFQZZIDC-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccnc(c5)OCCN(C)C
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)c4ccc5CCC[S](=O)(=O)c5c4
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccnc(c5)OCCN(C)C
ACDLabs 12.01CN(C)CCOc1nccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)c4ccc5CCC[S](=O)(=O)c5c4
Name:7-[(1R)-1-{[(6M)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
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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