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BioLiP Library

PDB CCD ID: A1AMS
Number of entries in BioLiP: 2
Chemical formula: C26 H26 N6 O2 S
InChI: InChI=1S/C26H26N6O2S/c1-16(2)24(18-6-5-17-4-3-9-35(33,34)23(17)10-18)31-26-21-11-22(30-25(21)28-14-29-26)19-7-8-20-12-27-15-32(20)13-19/h5-8,10-16,24H,3-4,9H2,1-2H3,(H2,28,29,30,31)/t24-/m0/s1
InChIKey: SFTQLUJYJDDIEI-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)C(Nc1ncnc2[NH]c(cc21)c1ccc2cncn2c1)c1ccc2CCCS(=O)(=O)c2c1
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4cncn4c3)c5ccc6CCC[S](=O)(=O)c6c5
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc4cncn4c3)c5ccc6CCC[S](=O)(=O)c6c5
Name:7-[(1R)-1-({(6M)-6-[(4R)-imidazo[1,5-a]pyridin-6-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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