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BioLiP

PDB CCD ID: A1ANL
Number of entries in BioLiP: 1
Chemical formula: C27 H31 N5 O5 S2
InChI: InChI=1S/C27H31N5O5S2/c1-17(2)25(20-6-5-19-4-3-13-38(34,35)24(19)14-20)32-27-22-15-23(31-26(22)28-16-29-27)18-7-9-21(10-8-18)39(36,37)30-11-12-33/h5-10,14-17,25,30,33H,3-4,11-13H2,1-2H3,(H2,28,29,31,32)/t25-/m0/s1
InChIKey: VZJNPQLAERMJHF-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4
ACDLabs 12.01OCCNS(=O)(=O)c1ccc(cc1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4
Name: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)-N-(2-hydroxyethyl)benzene-1-sulfonamide
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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