BioLiP

PDB

BioLiP

PDB CCD ID:

4CS

Number of entries in BioLiP:

Chemical formula:

C6 H10 N2 O2

InChI:

InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

InChIKey:

WQXNXVUDBPYKBA-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=N[C@@H](CCN1)C(=O)O
CACTVS 3.341	CC1=N[C@@H](CCN1)C(O)=O
OpenEye OEToolkits 1.5.0	CC1=NC(CCN1)C(=O)O
CACTVS 3.341	CC1=N[CH](CCN1)C(O)=O
ACDLabs 10.04	O=C(O)C1N=C(NCC1)C

Name:

(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
ECTOINE

ChEMBL:

CHEMBL1230264

ZINC:

ZINC000001612568

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).