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BioLiP

PDB CCD ID: JZG
Number of entries in BioLiP: 1
Chemical formula: C33 H27 N5 O4
InChI: InChI=1S/C33H27N5O4/c1-37-28-19-29(39)26(33(41)42)18-25(28)31(32(37)23-10-6-3-7-11-23)27-20-38(36-35-27)17-16-30(40)34-24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,18-20,39H,16-17H2,1H3,(H,34,40)(H,41,42)
InChIKey: RATFAFAWIWHLMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C(Nc2ccc(c1ccccc1)cc2)CCn3nnc(c3)c6c4cc(C(=O)O)c(O)cc4n(c6c5ccccc5)C
CACTVS 3.352Cn1c2cc(O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5)nn3)c1c6ccccc6)C(O)=O
OpenEye OEToolkits 1.7.0Cn1c2cc(c(cc2c(c1c3ccccc3)c4cn(nn4)CCC(=O)Nc5ccc(cc5)c6ccccc6)C(=O)O)O
Name:3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
ChEMBL: CHEMBL590043
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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