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BioLiP

PDB CCD ID: 88O
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl N3 O4
InChI: InChI=1S/C17H14ClN3O4/c18-11-1-3-13-10(9-20-16(13)7-11)5-6-19-15-4-2-12(21(24)25)8-14(15)17(22)23/h1-4,7-9,19-20H,5-6H2,(H,22,23)
InChIKey: JCNRABRCNDRGFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(ccc1NCCc2c[nH]c3cc(Cl)ccc23)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCc2c[nH]c3c2ccc(c3)Cl
ACDLabs 12.01[O-][N+](=O)c1ccc(NCCc2c[NH]c3cc(Cl)ccc32)c(c1)C(=O)O
Name:2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
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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