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BioLiP

PDB CCD ID: RNM
Number of entries in BioLiP: 1
Chemical formula: C18 H26 N4 S2
InChI: InChI=1S/C18H26N4S2/c1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12/h11-12H,3-10H2,1-2H3,(H2,19,20,21)/t11-,12-/m1/s1
InChIKey: STWKSNMUKUNXDK-VXGBXAGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCc2c(sc3c2c(nc(n3)SCC4CCCN(C4)C)N)C1
CACTVS 3.385C[C@@H]1CCc2c(C1)sc3nc(SC[C@@H]4CCCN(C)C4)nc(N)c23
CACTVS 3.385C[CH]1CCc2c(C1)sc3nc(SC[CH]4CCCN(C)C4)nc(N)c23
OpenEye OEToolkits 2.0.7C[C@@H]1CCc2c(sc3c2c(nc(n3)SC[C@@H]4CCCN(C4)C)N)C1
ACDLabs 12.01Nc2nc(SCC1CCCN(C)C1)nc4c2c3CCC(Cc3s4)C
Name:(7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
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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