BioLiP

PDB

BioLiP

PDB CCD ID:

2H8

Number of entries in BioLiP:

Chemical formula:

C14 H24 N2 O4

InChI:

InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6,10-13H,4-5,7,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1

InChIKey:

OTOZLTSLQBBOIB-YNEHKIRRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)O[CH]1CC(=C[CH](N)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01	O=C(O)C1=CC(N)C(NC(=O)C)C(OC(CC)CC)C1
OpenEye OEToolkits 1.7.6	CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
OpenEye OEToolkits 1.7.6	CCC(CC)OC1CC(=CC(C1NC(=O)C)N)C(=O)O
CACTVS 3.385	CCC(CC)O[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O

Name:

(3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

ChEMBL:

CHEMBL1269145

ZINC:

ZINC000016052136

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).