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BioLiP

PDB CCD ID: 14W
Number of entries in BioLiP: 5
Chemical formula: C10 H15 N3
InChI: InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=N)NCc1cccc(CN)c1
ACDLabs 10.04[N@H]=C(NCc1cccc(c1)CN)C
OpenEye OEToolkits 1.5.0[H]N=C(C)NCc1cccc(c1)CN
OpenEye OEToolkits 1.5.0[H]/N=C(/C)\NCc1cccc(c1)CN
Name:N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
ChEMBL: CHEMBL107251
DrugBank: DB02044
ZINC: ZINC000003870614
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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