BioLiP

PDB

BioLiP

PDB CCD ID:

L6E

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=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 3.385	CNC(=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, Lydia 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).