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BioLiP

PDB CCD ID: A1AK7
Number of entries in BioLiP: 1
Chemical formula: C25 H29 N7 O3 S
InChI: InChI=1S/C25H29N7O3S/c1-15(2)23(17-7-6-16-5-4-8-36(34,35)21(16)9-17)31-25-19-10-20(30-24(19)27-14-28-25)18-11-29-32(12-18)13-22(33)26-3/h6-7,9-12,14-15,23H,4-5,8,13H2,1-3H3,(H,26,33)(H2,27,28,30,31)/t23-/m0/s1
InChIKey: DSXQJBKPJALISD-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
ACDLabs 12.01CNC(=O)Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
CACTVS 3.385CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)NC
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)NC
Name:2-[(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N-methylacetamide
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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