BioLiP Library

BioLiP Library

PDB CCD ID:

9N5

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O4

InChI:

InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1

InChIKey:

PCSOIAVOYXKQKF-AGKWGAAGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(/C=N/OC)NC(=O)[C@H](OC)Oc1ccc2c(c1)cc(cn2)C#C
CACTVS 3.385	CO/N=C/C(C)(C)NC(=O)[C@H](OC)Oc1ccc2ncc(cc2c1)C#C
OpenEye OEToolkits 2.0.6	CC(C)(C=NOC)NC(=O)C(OC)Oc1ccc2c(c1)cc(cn2)C#C
CACTVS 3.385	CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C

Name:

(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide

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)(download the PDF file).
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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