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BioLiP

PDB CCD ID: QYP
Number of entries in BioLiP: 1
Chemical formula: C16 H20 Br N O3
InChI: InChI=1S/C16H20BrNO3/c1-2-3-4-5-8-16(15(20)21)10-14(19)18-13-7-6-11(17)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKey: YITBTWRVCLUBSR-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCC[C@@]1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O
CACTVS 3.385CCCCCC[C]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
CACTVS 3.385CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCC1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O
ACDLabs 12.01O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC
Name:(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic 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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