BioLiP

PDB

BioLiP

PDB CCD ID:

UBF

Number of entries in BioLiP:

Chemical formula:

C13 H12 Br N3 O6 S

InChI:

InChI=1S/C13H12BrN3O6S/c14-7-4-16(5-8(15)11(19)20)13(23)17(10(7)18)3-6-1-2-24-9(6)12(21)22/h1-2,4,8H,3,5,15H2,(H,19,20)(H,21,22)/t8-/m0/s1

InChIKey:

KKTBJRLDYITGOV-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1=O)C(O)=O
OpenEye OEToolkits 1.5.0	c1csc(c1CN2C(=O)C(=CN(C2=O)C[C@@H](C(=O)O)N)Br)C(=O)O
ACDLabs 10.04	O=C(O)C(N)CN1C(=O)N(C(=O)C(Br)=C1)Cc2c(scc2)C(=O)O
CACTVS 3.341	N[CH](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1=O)C(O)=O
OpenEye OEToolkits 1.5.0	c1csc(c1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)Br)C(=O)O

Name:

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

ChEMBL:

CHEMBL221321

ZINC:

ZINC000035323735

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).