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BioLiP

PDB CCD ID: RN7
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N5 O2 S2
InChI: InChI=1S/C18H25N5O2S2/c19-16-15-12-3-1-2-4-13(12)27-17(15)22-18(21-16)26-11-14(24)20-5-6-23-7-9-25-10-8-23/h1-11H2,(H,20,24)(H2,19,21,22)
InChIKey: CPHMUVOHJJACKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C3Cc2c1c(N)nc(nc1sc2CC3)SCC(NCCN4CCOCC4)=O
OpenEye OEToolkits 2.0.7C1CCc2c(c3c(nc(nc3s2)SCC(=O)NCCN4CCOCC4)N)C1
CACTVS 3.385Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc4CCCCc4c13
Name:2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide
ZINC: ZINC000019902880
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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