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BioLiP

PDB CCD ID: JTU
Number of entries in BioLiP: 1
Chemical formula: C21 H20 Br N O2
InChI: InChI=1S/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m1/s1
InChIKey: YMJMVVCOCCXSSD-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C
CACTVS 3.370CC[CH](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C
OpenEye OEToolkits 1.7.6CCC(C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C
CACTVS 3.370CC[C@@H](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C
ACDLabs 12.01O=C(O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC
Name:6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid
ZINC: ZINC000002735561
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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