BioLiP

PDB

BioLiP

PDB CCD ID:

5P4

Number of entries in BioLiP:

Chemical formula:

C20 H24 N2 O4

InChI:

InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1

InChIKey:

OZBRAEGGHPSXJE-SUMWQHHRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3occc3
OpenEye OEToolkits 2.0.4	CC1CC(c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C
CACTVS 3.385	CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3occc3
OpenEye OEToolkits 2.0.4	C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C

Name:

propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

ChEMBL:

CHEMBL4209110

ZINC:

ZINC000584904835

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).