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BioLiP

PDB CCD ID: M1B
Number of entries in BioLiP: 0
Chemical formula: C21 H18 N6
InChI: InChI=1S/C21H18N6/c22-19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)21-26-17-9-8-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
InChIKey: JTEAXLWMBHFLPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(=N[H])N)N
ACDLabs 10.04[N@H]=C(N)c1cc(ccc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])N)cc4
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)/C(=N\[H])/N)/N
Name:2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
ChEMBL: CHEMBL1234147
ZINC: ZINC000058639172
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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