BioLiP

PDB

BioLiP

PDB CCD ID:

A1L25

Number of entries in BioLiP:

Chemical formula:

C18 H21 N7 O7

InChI:

InChI=1S/C18H21N7O7/c1-7-6-8(14(28)21-10(16(30)31)4-5-11(26)27)2-3-9(7)22-18(32)23-12-13(19)24-17(20)25-15(12)29/h2-3,6,10H,4-5H2,1H3,(H,21,28)(H,26,27)(H,30,31)(H2,22,23,32)(H5,19,20,24,25,29)/t10-/m0/s1

InChIKey:

IIRDXYBDXIIREK-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(ccc1NC(=O)NC2=C(N)N=C(N)NC2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1NC(=O)NC2=C(N=C(NC2=O)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385	Cc1cc(ccc1NC(=O)NC2=C(N)N=C(N)NC2=O)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1NC(=O)NC2=C(N=C(NC2=O)N)N)C(=O)NC(CCC(=O)O)C(=O)O

Name:

(2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-methyl-phenyl]carbonylamino]pentanedioic 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).