SEQ2FUN

BioLiP

PDB CCD ID: A1AMV
Number of entries in BioLiP: 2
Chemical formula: C18 H23 N7 O
InChI: InChI=1S/C18H23N7O/c1-4-20-18(26)13-8-12-16(24-13)22-9-23-17(12)25-15(10(2)3)11-5-6-21-14(19)7-11/h5-10,15H,4H2,1-3H3,(H2,19,21)(H,20,26)(H2,22,23,24,25)/t15-/m0/s1
InChIKey: MUAFTXQYDRWOBC-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccnc(c3)N)C(C)C
ACDLabs 12.01Nc1nccc(c1)C(Nc1ncnc2[NH]c(cc21)C(=O)NCC)C(C)C
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccnc(N)c3)c2c1
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccnc(c3)N)C(C)C
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccnc(N)c3)c2c1
Name:4-{[(1S)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).