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BioLiP

PDB CCD ID: OG0
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N6 O2
InChI: InChI=1S/C22H26N6O2/c1-23-20(29)14-8-10-16(11-9-14)25-22-24-13-15-12-18(21(30)27(2)3)28(19(15)26-22)17-6-4-5-7-17/h8-13,17H,4-7H2,1-3H3,(H,23,29)(H,24,25,26)
InChIKey: XIUNGGKWWZDBSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1ccc(cc1)Nc2ncc3cc(n(c3n2)C4CCCC4)C(=O)N(C)C
ACDLabs 12.01CNC(=O)c1ccc(cc1)Nc1ncc2cc(C(=O)N(C)C)n(c2n1)C1CCCC1
CACTVS 3.385CNC(=O)c1ccc(Nc2ncc3cc(n(C4CCCC4)c3n2)C(=O)N(C)C)cc1
Name:7-cyclopentyl-N,N-dimethyl-2-[4-(methylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
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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