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BioLiP

PDB CCD ID: RNJ
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N4 S2
InChI: InChI=1S/C19H26N4S2/c1-13-6-7-14-15(12-13)25-18-16(14)17(20)21-19(22-18)24-11-5-10-23-8-3-2-4-9-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,22)/t13-/m1/s1
InChIKey: NTILTIMGUJTVAB-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1
CACTVS 3.385C[C@H]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1
ACDLabs 12.01C4CCCN(CCCSc1nc(c2c(n1)sc3c2C=CC(C3)C)N)C4
OpenEye OEToolkits 2.0.7C[C@H]1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1
CACTVS 3.385C[CH]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1
Name:(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[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)(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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