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BioLiP

PDB CCD ID: 7TW
Number of entries in BioLiP: 3
Chemical formula: C17 H15 N3 O4
InChI: InChI=1S/C17H15N3O4/c21-17(22)14-9-12(20(23)24)5-6-16(14)18-8-7-11-10-19-15-4-2-1-3-13(11)15/h1-6,9-10,18-19H,7-8H2,(H,21,22)
InChIKey: GOMFPMNFGUSIKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O
CACTVS 3.385OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)[N+]([O-])=O
Name:2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
ZINC: ZINC000118411219
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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