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BioLiP Library

PDB CCD ID: G1U
Number of entries in BioLiP: 1
Chemical formula: C18 H26 N4 O S
InChI: InChI=1S/C18H26N4OS/c1-4-14-17(12(3)23)11(2)20-18(14)15-10-24-16(21-15)9-22-7-5-13(19)6-8-22/h10,13,20H,4-9,19H2,1-3H3
InChIKey: XYCAHFXOGWMTBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)CN3CCC(CC3)N)C)C(=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCC(N)CC3)n2
Name:1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
ChEMBL: CHEMBL5206608
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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