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BioLiP

PDB CCD ID: 607
Number of entries in BioLiP: 1
Chemical formula: C24 H19 N5 O5
InChI: InChI=1S/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1
InChIKey: KLIWSPNZLMZLEF-CQSZACIVSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4N)[CH](CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4N)[C@@H](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(c3ccccc3N)c4
Name:2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE;
CRA_18607
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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