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BioLiP Library

PDB CCD ID: A1AK3
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N6 O3 S
InChI: InChI=1S/C25H32N6O3S/c1-15(2)22(17-7-6-16-5-4-10-35(33,34)21(16)11-17)30-24-19-12-20(29-23(19)26-14-27-24)25(32)28-18-8-9-31(3)13-18/h6-7,11-12,14-15,18,22H,4-5,8-10,13H2,1-3H3,(H,28,32)(H2,26,27,29,30)/t18-,22+/m1/s1
InChIKey: QEVYAPKJBMOYGR-GCJKJVERSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@H]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)N[CH]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)N[C@H]5CCN(C5)C
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CCN(C5)C
ACDLabs 12.01CN1CCC(C1)NC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
Name:4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
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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