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BioLiP

PDB CCD ID: 01O
Number of entries in BioLiP: 0
Chemical formula: C7 H12 N4
InChI: InChI=1S/C7H12N4/c1-11-4-5(3-8)2-6(11)7(9)10/h2,4H,3,8H2,1H3,(H3,9,10)
InChIKey: DOVCUCQMMYPADA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1cc(cc1C(=N)N)CN
CACTVS 3.370Cn1cc(CN)cc1C(N)=N
ACDLabs 12.01[N@H]=C(c1cc(cn1C)CN)N
OpenEye OEToolkits 1.7.0[H]/N=C(\c1cc(cn1C)CN)/N
Name:4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
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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