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BioLiP

PDB CCD ID: 312
Number of entries in BioLiP: 1
Chemical formula: C25 H20 N4 O6
InChI: InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t15-/m1/s1
InChIKey: HVNXYZZCSQONQC-OAHLLOKOSA-L
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(N)=[NH2+])[CH](CC([O-])=O)C([O-])=O
ACDLabs 10.04[O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(c3ccccc3OC)c4
OpenEye OEToolkits 1.5.0COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-]
CACTVS 3.341COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(N)=[NH2+])[C@@H](CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-]
Name:2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE;
CRA_17312
DrugBank: DB02084
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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