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BioLiP

PDB CCD ID: 653
Number of entries in BioLiP: 2
Chemical formula: C22 H22 N5 O
InChI: InChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)/p+1
InChIKey: YYUZFCLHOQHMPT-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(CC[NH3+])cc(c3[O-])c4ccccc4
ACDLabs 10.04[O-]c4c(c1ccccc1)cc(cc4c3nc2cc(ccc2n3)\C(=[NH2+])N)CC[NH3+]
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)CC[NH3+]
Name:5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE;
CRA_23653
DrugBank: DB04246
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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