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BioLiP

PDB CCD ID: 6N2
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N7 O
InChI: InChI=1S/C14H21N7O/c15-13(16)18-10-1-2-11-12(9-10)20-14(19-11)17-3-4-21-5-7-22-8-6-21/h1-2,9H,3-8H2,(H4,15,16,18)(H2,17,19,20)
InChIKey: GUEKBGQUTZFSQX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\Nc1ccc2c(c1)nc([nH]2)NCCN3CCOCC3
OpenEye OEToolkits 2.0.4c1cc2c(cc1NC(=N)N)nc([nH]2)NCCN3CCOCC3
CACTVS 3.385NC(=N)Nc1ccc2[nH]c(NCCN3CCOCC3)nc2c1
ACDLabs 12.01N\C(=N)Nc3ccc2nc(NCCN1CCOCC1)nc2c3
Name:N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine
ChEMBL: CHEMBL4637521
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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