BioLiP

PDB

BioLiP

PDB CCD ID:

UBA

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O6 S

InChI:

InChI=1S/C14H15N3O6S/c1-7-4-16(6-9(15)12(19)20)14(23)17(11(7)18)5-8-2-3-24-10(8)13(21)22/h2-4,9H,5-6,15H2,1H3,(H,19,20)(H,21,22)/t9-/m0/s1

InChIKey:

ZTAZUCRXCRXNSU-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)C[C@@H](C(=O)O)N
CACTVS 3.341	CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O
CACTVS 3.341	CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)CC(C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CN1C(=O)N(C(=O)C(=C1)C)Cc2c(scc2)C(=O)O

Name:

(S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-YL-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE

ChEMBL:

CHEMBL373428

ZINC:

ZINC000016052001

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).