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BioLiP

PDB CCD ID: 024
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Br N O5 S
InChI: InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)
InChIKey: RXDVFLTWXCTCEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br
ACDLabs 10.04O=C(O)c3sc(c1cc(ccc1)NC2CCCCC2)c(Br)c3OCC(=O)O
Name:4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID
ChEMBL: CHEMBL243940
DrugBank: DB06829
ZINC: ZINC000016052432
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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