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BioLiP

PDB CCD ID: RMV
Number of entries in BioLiP: 1
Chemical formula: C17 H25 N5 O S2
InChI: InChI=1S/C17H25N5OS2/c1-3-22(4-2)9-8-19-13(23)10-24-17-20-15(18)14-11-6-5-7-12(11)25-16(14)21-17/h3-10H2,1-2H3,(H,19,23)(H2,18,20,21)
InChIKey: IBVCPFKCFDMQIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C)N(CCNC(CSc1nc(c2c(n1)sc3c2CCC3)N)=O)CC
OpenEye OEToolkits 2.0.7CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCC3)N
CACTVS 3.385CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3sc2n1
Name:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]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).
  • 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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