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BioLiP

PDB CCD ID: EOO
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N2 O5
InChI: InChI=1S/C19H22N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,20,22)(H,23,24)/t14-,15+/m1/s1
InChIKey: KPFUFQIEFZZIBO-CABCVRRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)N1CCCc2c1ccc(c2)NC(=O)C3CC=CCC3C(=O)O
OpenEye OEToolkits 2.0.7COC(=O)N1CCCc2c1ccc(c2)NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O
CACTVS 3.385COC(=O)N1CCCc2cc(NC(=O)[CH]3CC=CC[CH]3C(O)=O)ccc12
CACTVS 3.385COC(=O)N1CCCc2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(O)=O)ccc12
Name:(1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
ZINC: ZINC000006668247
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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