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BioLiP

PDB CCD ID: K9C
Number of entries in BioLiP: 9
Chemical formula: C10 H13 N3
InChI: InChI=1S/C10H13N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,5H2,1-2H3,(H2,11,13)
InChIKey: NNABKXZKYMQGRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1cc(C#CCNC)nc(N)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCNC
CACTVS 3.385CNCC#Cc1cc(C)cc(N)n1
Name:4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
ChEMBL: CHEMBL5176637
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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