BioLiP

PDB

BioLiP

PDB CCD ID:

6CS

Number of entries in BioLiP:

Chemical formula:

C6 H10 N2 O3

InChI:

InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1

InChIKey:

KIIBBJKLKFTNQO-WHFBIAKZSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C1N=C(NCC1O)C
OpenEye OEToolkits 1.5.0	CC1=NC(C(CN1)O)C(=O)O
OpenEye OEToolkits 1.5.0	CC1=N[C@@H]([C@H](CN1)O)C(=O)O
CACTVS 3.341	CC1=N[CH]([CH](O)CN1)C(O)=O
CACTVS 3.341	CC1=N[C@@H]([C@@H](O)CN1)C(O)=O

Name:

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

ChEMBL:

CHEMBL1230488

ZINC:

ZINC000004521578

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).