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BioLiP

PDB CCD ID: 0TM
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Cl N5 O3 S
InChI: InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)
InChIKey: JLZNENFSPWZCAG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23
OpenEye OEToolkits 1.7.6CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC
ACDLabs 12.01Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C
Name:2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
ChEMBL: CHEMBL2158562
ZINC: ZINC000059111662
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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