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BioLiP

PDB CCD ID: 2KL
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl2 N5 O2 S
InChI: InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)
InChIKey: WJUNQSYQHHIVFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02Clc4c(OCCN1CCCC1)cc(c2nc(nc3sc(cc23)C(=O)NCC)N)c(Cl)c4
CACTVS 3.352CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN4CCCC4)c(Cl)cc3Cl)c2c1
OpenEye OEToolkits 1.7.0CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN4CCCC4
Name:2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
ChEMBL: CHEMBL563327
DrugBank: DB06969
ZINC: ZINC000036966109
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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