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BioLiP

PDB CCD ID: 2T9
Number of entries in BioLiP: 1
Chemical formula: C24 H22 N4 O5
InChI: InChI=1S/C24H22N4O5/c1-33-23-5-3-20(28(31)32)8-17(23)13-27-12-16(10-24(29)30)21-4-2-14(9-22(21)27)15-6-18(25)11-19(26)7-15/h2-9,11-12H,10,13,25-26H2,1H3,(H,29,30)
InChIKey: TWAXPCWGTXLAOX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O)[N+](=O)[O-]
CACTVS 3.385COc1ccc(cc1Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c1cc(c(OC)cc1)Cn3c2cc(ccc2c(c3)CC(=O)O)c4cc(N)cc(N)c4
Name:[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
ChEMBL: CHEMBL3120370
ZINC: ZINC000098208268
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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