BioLiP

PDB

BioLiP

PDB CCD ID:

XRR

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O6 S2

InChI:

InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-7-10(31-17(11)23-19)3-1-2-9-6-13(30-8-9)16(27)21-12(18(28)29)4-5-14(24)25/h6-8,12H,1-5H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1

InChIKey:

QXWUFUZJYLBZQF-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c(s2)N=C(NC3=O)N
CACTVS 3.385	NC1=Nc2sc(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
ACDLabs 12.01	O=C(O)C(CCC(=O)O)NC(=O)c1cc(cs1)CCCc1cc2C(=O)NC(N)=Nc2s1
OpenEye OEToolkits 2.0.7	c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCc2cc3c(s2)N=C(NC3=O)N
CACTVS 3.385	NC1=Nc2sc(CCCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1

Name:

N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid

ChEMBL:

CHEMBL4759798

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).