BioLiP

PDB

BioLiP

PDB CCD ID:

UBE

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O6 S

InChI:

InChI=1S/C20H19N3O6S/c1-11-8-22(10-14(21)18(25)26)20(29)23(17(11)24)9-13-7-15(30-16(13)19(27)28)12-5-3-2-4-6-12/h2-8,14H,9-10,21H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1

InChIKey:

LCZDCKMQSBGXAH-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O
ACDLabs 10.04	O=C(O)c1sc(cc1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)C)c3ccccc3
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccccc3)C[C@@H](C(=O)O)N
CACTVS 3.341	CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccccc3)CC(C(=O)O)N

Name:

3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene-2-carboxylic acid

ChEMBL:

CHEMBL373429

ZINC:

ZINC000035324127

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).