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BioLiP

PDB CCD ID: A1AMW
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N5 O3 S
InChI: InChI=1S/C25H27N5O3S/c1-15(2)23(18-7-6-16-5-4-10-34(32,33)21(16)11-18)29-25-19-13-20(28-24(19)26-14-27-25)17-8-9-30(3)22(31)12-17/h6-9,11-15,23H,4-5,10H2,1-3H3,(H2,26,27,28,29)/t23-/m1/s1
InChIKey: BRVOBKORRXYCQP-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CC(=O)N(C)C=C3)c4ccc5CCC[S](=O)(=O)c5c4
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CC(=O)N(C=C5)C
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CC(=O)N(C=C5)C
ACDLabs 12.01O=C1C=C(C=CN1C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CC(=O)N(C)C=C3)c4ccc5CCC[S](=O)(=O)c5c4
Name:7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-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).
  • 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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