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BioLiP Library

PDB CCD ID: 7ST
Number of entries in BioLiP: 1
Chemical formula: C32 H28 Cl N9 O4
InChI: InChI=1S/C32H28ClN9O4/c1-20-10-22(11-23(13-34)30(20)44)24-17-42(18-28(43)38-26-12-27(35-15-25(26)33)40-6-8-46-9-7-40)31-29(24)32(45)41(19-36-31)5-3-4-21-14-37-39(2)16-21/h10-12,14-17,19,44H,5-9,18H2,1-2H3,(H,35,38,43)
InChIKey: GOJWPRIJLIIWBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)CC#Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6
ACDLabs 12.01N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(CC#Cc3cn(C)nc3)C(=O)c12
CACTVS 3.385Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C2=O
Name:N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
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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