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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: MBC
Number of entries in BioLiP: 0
Chemical formula: C19 H16 N6 O
InChI: InChI=1S/C19H16N6O/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)
InChIKey: LXJNJISEUJIGFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)c2ccc(o2)c3[nH]c4ccc(cc4n3)/C(=N\[H])/N)/N
CACTVS 3.341NC(=N)c1ccc(cc1)c2oc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N
ACDLabs 10.04n2c1c(ccc(C(=[N@H])N)c1)nc2c3oc(cc3)c4ccc(C(=[N@H])N)cc4
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)c2ccc(o2)c3[nH]c4ccc(cc4n3)C(=N[H])N)N
Name:2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE;
DB 293
ChEMBL: CHEMBL62071

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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