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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 4P8
Number of entries in BioLiP: 3
Chemical formula: C14 H10 Cl N O4
InChI: InChI=1S/C14H10ClNO4/c15-12-4-2-1-3-10(12)5-9-6-11(8-17)14(18)13(7-9)16(19)20/h1-4,6-8,18H,5H2
InChIKey: WWNPAYUIEZTOAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=Cc1c(O)c([N+](=O)[O-])cc(c1)Cc2c(Cl)cccc2
OpenEye OEToolkits 1.9.2c1ccc(c(c1)Cc2cc(c(c(c2)[N+](=O)[O-])O)C=O)Cl
CACTVS 3.385Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[N+]([O-])=O
Name:5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde
ChEMBL: CHEMBL2424783
ZINC: ZINC000049946777

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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