BioLiP

PDB

BioLiP

PDB CCD ID:

8J2

Number of entries in BioLiP:

Chemical formula:

C24 H29 N3 O4

InChI:

InChI=1S/C24H29N3O4/c1-14(2)31-24(30)26-22-11-15(3)27(17(5)29)23-10-9-19(13-21(22)23)18-7-6-8-20(12-18)25-16(4)28/h6-10,12-15,22H,11H2,1-5H3,(H,25,28)(H,26,30)/t15-,22+/m0/s1

InChIKey:

UIHJJMSWZNYBQU-OYHNWAKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3
OpenEye OEToolkits 2.0.6	C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cccc(c3)NC(=O)C)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)c3cccc(NC(C)=O)c3
OpenEye OEToolkits 2.0.6	CC1CC(c2cc(ccc2N1C(=O)C)c3cccc(c3)NC(=O)C)NC(=O)OC(C)C

Name:

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

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).