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BioLiP

PDB CCD ID: 166
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N2 O4
InChI: InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1
InChIKey: ZSRRBAKATXAISL-LMNJBCLMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc3c(c2)C(C(C3)O)C(CCCCC(=N)N)C(=O)O)O
CACTVS 3.341NC(=N)CCCC[CH]([CH]1[CH](O)Cc2ccc(cc12)c3ccc(O)cc3)C(O)=O
ACDLabs 10.04O=C(O)C(C2c1cc(ccc1CC2O)c3ccc(O)cc3)CCCCC(=[N@H])N
CACTVS 3.341NC(=N)CCCC[C@H]([C@@H]1[C@@H](O)Cc2ccc(cc12)c3ccc(O)cc3)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc3c(c2)[C@@H]([C@H](C3)O)[C@@H](CCCCC(=N)N)C(=O)O)O
Name:6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID;
GR166081
DrugBank: DB06865
ZINC: ZINC000006536377
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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