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BioLiP

PDB CCD ID: L0N
Number of entries in BioLiP: 1
Chemical formula: C30 H36 N6 O2
InChI: InChI=1S/C30H36N6O2/c1-5-25(37)33-23-8-6-7-22(17-23)26-27-29(31-19-32-30(27)38-18-20(2)3)34-28(26)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h6-12,17,19-20H,5,13-16,18H2,1-4H3,(H,33,37)(H,31,32,34)
InChIKey: GYFHWHMKICJOJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)ncnc3OCC(C)C
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5
Name:~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
ChEMBL: CHEMBL5220529
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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