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BioLiP Library

PDB CCD ID: 9ER
Number of entries in BioLiP: 1
Chemical formula: C28 H40 N4 S
InChI: InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3
InChIKey: VVBFISAUNSXQGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)c1cc(C(C)C)cc(c1c2nc(sc2)N(Cc3cnccc3)CCN(C)C)C(C)C
CACTVS 3.385CC(C)c1cc(C(C)C)c(c2csc(n2)N(CCN(C)C)Cc3cccnc3)c(c1)C(C)C
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(c(c1)C(C)C)c2csc(n2)N(CCN(C)C)Cc3cccnc3)C(C)C
Name:N1,N1-dimethyl-N2-[(pyridin-3-yl)methyl]-N2-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine
ChEMBL: CHEMBL1628662
ZINC: ZINC000001545003
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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