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BioLiP

PDB CCD ID: LBA
Number of entries in BioLiP: 1
Chemical formula: C31 H24 N4 O7
InChI: InChI=1S/C31H24N4O7/c36-21(15-41-22-7-1-17(2-8-22)28-32-24-11-5-19(30(37)38)13-26(24)34-28)16-42-23-9-3-18(4-10-23)29-33-25-12-6-20(31(39)40)14-27(25)35-29/h1-14,21,36H,15-16H2,(H,32,34)(H,33,35)(H,37,38)(H,39,40)
InChIKey: GBODXIMEGJFLQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H](COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]c3ccc(cc3n2)C(=O)O)OCC(COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(=O)O)O
CACTVS 3.385O[CH](COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(O)=O
ACDLabs 12.01c4(OCC(COc1ccc(cc1)c2nc3c(n2)cc(cc3)C(O)=O)O)ccc(cc4)c5nc6c(n5)ccc(c6)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]c3ccc(cc3n2)C(=O)O)OC[C@H](COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(=O)O)O
Name:2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid
ChEMBL: CHEMBL2042172
ZINC: ZINC000084728876
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)(download the PDF file).
  • 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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