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BioLiP

PDB CCD ID: 1NQ
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N6 O3 S2
InChI: InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
InChIKey: IXDTWYVAYLILOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3
CACTVS 3.370CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
ACDLabs 12.01O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC
Name:N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
ChEMBL: CHEMBL2332039
ZINC: ZINC000095592606
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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