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BioLiP

PDB CCD ID: L6E
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O5
InChI: InChI=1S/C17H21N3O5/c1-18-14(21)10-25-15(22)7-4-8-19-16(23)12-9-11-5-2-3-6-13(11)20-17(12)24/h4,7,9H,2-3,5-6,8,10H2,1H3,(H,18,21)(H,19,23)(H,20,24)/b7-4+
InChIKey: TVQYRIKRPWLBEA-QPJJXVBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)COC(=O)/C=C/CNC(=O)C1=CC2=C(CCCC2)NC1=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CNC(=O)COC(=O)C=CCNC(=O)C1=CC2=C(CCCC2)NC1=O
CACTVS 3.385CNC(=O)COC(=O)\C=C\CNC(=O)C1=CC2=C(CCCC2)NC1=O
Name:[2-(methylamino)-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate
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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