BioLiP

PDB

BioLiP

PDB CCD ID:

UJX

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O5

InChI:

InChI=1S/C19H18N2O5/c1-3-25-19(24)17-16(12-5-4-8-20-10-12)14-7-6-13(23)9-15(14)26-18(17)21-11(2)22/h4-10,16,23H,3H2,1-2H3,(H,21,22)/t16-/m0/s1

InChIKey:

GGBHINRNYAAYMX-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2[C@@H]1c3cccnc3
OpenEye OEToolkits 2.0.7	CCOC(=O)C1=C(Oc2cc(ccc2C1c3cccnc3)O)NC(=O)C
OpenEye OEToolkits 2.0.7	CCOC(=O)C1=C(Oc2cc(ccc2[C@@H]1c3cccnc3)O)NC(=O)C
CACTVS 3.385	CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2[CH]1c3cccnc3

Name:

ethyl 2-acetamido-7-hydroxy-4-(pyridin-3-yl)-4H-chromene-3-carboxylate;
ethyl (4S)-2-acetamido-7-oxidanyl-4-pyridin-3-yl-4H-chromene-3-carboxylate;
ethyl 2-(acetylamino)-7-hydroxy-4-pyridin-3-yl-4H-chromene-3-carboxylate

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).