BioLiP

PDB

BioLiP

PDB CCD ID:

AKQ

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl N5 O2

InChI:

InChI=1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1

InChIKey:

KNBYFXZNSOENGW-LKFCYVNXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1C[C@@H](Nc2ncc(Cl)cn2)c3cc(ccc3N1C(C)=O)C(N)=O
OpenEye OEToolkits 2.0.7	C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)C(=O)N)Nc3ncc(cn3)Cl
OpenEye OEToolkits 2.0.7	CC1CC(c2cc(ccc2N1C(=O)C)C(=O)N)Nc3ncc(cn3)Cl
CACTVS 3.385	C[CH]1C[CH](Nc2ncc(Cl)cn2)c3cc(ccc3N1C(C)=O)C(N)=O

Name:

(2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide;
(2S,4R)-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

ChEMBL:

CHEMBL5195288

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).