BioLiP

PDB

BioLiP

PDB CCD ID:

G28

Number of entries in BioLiP:

Chemical formula:

C13 H21 N3 O5

InChI:

InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1

InChIKey:

YQUCNOUQEZHVSC-JMJZKYOTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)C(=O)[CH]1OC(=C[CH](N)[CH]1NC(C)=O)C(O)=O
CACTVS 3.385	CCN(CC)C(=O)[C@@H]1OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O
ACDLabs 12.01	C(O)(=O)C1=CC(C(NC(=O)C)C(O1)C(=O)N(CC)CC)N
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)C1C(C(C=C(O1)C(=O)O)N)NC(=O)C
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C

Name:

5-N-acetyl-4-amino-6-diethyl carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid;
5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL317645

ZINC:

ZINC000006381741

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).