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BioLiP

PDB CCD ID: 6QX
Number of entries in BioLiP: 4
Chemical formula: C17 H24 N4 S
InChI: InChI=1S/C17H24N4S/c1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h10-12H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-
InChIKey: URDBLCLSFRUNRD-HAQNSBGRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CN(C)C1CCC(CC1)Nc2c3c4c(sc3ncn2)CCC4
CACTVS 3.385CN(C)[CH]1CC[CH](CC1)Nc2ncnc3sc4CCCc4c23
CACTVS 3.385CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3sc4CCCc4c23
Name:~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine
ChEMBL: CHEMBL3361252
ZINC: ZINC000147283026
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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