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BioLiP

PDB CCD ID: GUT
Number of entries in BioLiP: 2
Chemical formula: C28 H30 N6 O2
InChI: InChI=1S/C28H30N6O2/c1-4-23(35)30-21-8-6-7-20(17-21)24-25-27(29-18-33(5-2)28(25)36)31-26(24)19-9-11-22(12-10-19)34-15-13-32(3)14-16-34/h4,6-12,17-18,31H,1,5,13-16H2,2-3H3,(H,30,35)
InChIKey: SJISLOFCWOMXJD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C=Nc2[nH]c(c3ccc(cc3)N4CCN(C)CC4)c(c5cccc(NC(=O)C=C)c5)c2C1=O
OpenEye OEToolkits 2.0.6CCN1C=Nc2c(c(c([nH]2)c3ccc(cc3)N4CCN(CC4)C)c5cccc(c5)NC(=O)C=C)C1=O
Name:~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
ChEMBL: CHEMBL4795863
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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