BioLiP

PDB

BioLiP

PDB CCD ID:

J49

Number of entries in BioLiP:

Chemical formula:

C17 H18 N6 O7

InChI:

InChI=1S/C17H18N6O7/c18-13-12(15(27)20-7-19-13)23-17(30)21-9-3-1-8(2-4-9)14(26)22-10(16(28)29)5-6-11(24)25/h1-4,7,10H,5-6H2,(H,22,26)(H,24,25)(H,28,29)(H2,21,23,30)(H3,18,19,20,27)/t10-/m0/s1

InChIKey:

OUMOQELZARCDHX-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)Nc2c(ncnc2O)N
CACTVS 3.385	Nc1ncnc(O)c1NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)Nc2c(ncnc2O)N
CACTVS 3.385	Nc1ncnc(O)c1NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O

Name:

(2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid;
(4-(3-(4-amino-6-hydroxypyrimidin-5-yl)ureido)benzoyl)-L-glutamic 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).