BioLiP

PDB

BioLiP

PDB CCD ID:

8GO

Number of entries in BioLiP:

Chemical formula:

C21 H28 N2 O3

InChI:

InChI=1S/C21H28N2O3/c1-6-23-19-16(8-7-14(4)22-19)18-17(20(23)25)15(11-13(2)3)12-21(5,26-18)9-10-24/h7-8,11,15,24H,6,9-10,12H2,1-5H3/t15-,21+/m1/s1

InChIKey:

IOKJCBWLGAJZFW-VFNWGFHPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1c2c(ccc(n2)C)C3=C(C1=O)[C@@H](C[C@](O3)(C)CCO)C=C(C)C
OpenEye OEToolkits 2.0.7	CCN1c2c(ccc(n2)C)C3=C(C1=O)C(CC(O3)(C)CCO)C=C(C)C
CACTVS 3.385	CCN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3ccc(C)nc13
CACTVS 3.385	CCN1C(=O)C2=C(O[C@@](C)(CCO)C[C@H]2C=C(C)C)c3ccc(C)nc13

Name:

(2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one

ChEMBL:

CHEMBL5171560

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).