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BioLiP

PDB CCD ID: 4PG
Number of entries in BioLiP: 1
Chemical formula: C15 H15 N3 O
InChI: InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)
InChIKey: MERNPSIIBFTCAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c1ccccc1)Cc2ccc(NC(=[N@H])N)cc2
CACTVS 3.341NC(=N)Nc1ccc(CC(=O)c2ccccc2)cc1
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1ccc(cc1)CC(=O)c2ccccc2
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1ccc(cc1)CC(=O)c2ccccc2
Name:1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
DrugBank: DB07122
ZINC: ZINC000016052491
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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