BioLiP

PDB

BioLiP

PDB CCD ID:

SDB

Number of entries in BioLiP:

Chemical formula:

C7 H13 N3 O3

InChI:

InChI=1S/C7H13N3O3/c8-4(3-11)6-9-2-1-5(10-6)7(12)13/h4-5,11H,1-3,8H2,(H,9,10)(H,12,13)/t4-,5+/m1/s1

InChIKey:

VUUJBNDKGSHBPM-UHNVWZDZSA-N

SMILES:

Software	SMILES
CACTVS 3.352	N[CH](CO)C1=NCC[CH](N1)C(O)=O
ACDLabs 10.04	O=C(O)C1NC(=NCC1)C(N)CO
OpenEye OEToolkits 1.6.1	C1CN=C(NC1C(=O)O)C(CO)N
OpenEye OEToolkits 1.6.1	C1CN=C(N[C@@H]1C(=O)O)[C@@H](CO)N
CACTVS 3.352	N[C@H](CO)C1=NCC[C@H](N1)C(O)=O

Name:

(4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid

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).