BioLiP

PDB

BioLiP

PDB CCD ID:

KUK

Number of entries in BioLiP:

Chemical formula:

C16 H18 N12 O5

InChI:

InChI=1S/C16H18N12O5/c17-11-10(13(30)24-15(18)23-11)22-16(33)20-6-1-2-7(19-5-6)12(29)21-8(14(31)32)3-4-9-25-27-28-26-9/h1-2,5,8,10H,3-4H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H4,17,18,23,24,30)/t8-,10-/m0/s1

InChIKey:

AFYCZELCTVXAOG-WPRPVWTQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ncc1NC(=O)NC2C(=NC(=NC2=O)N)N)C(=O)NC(CCc3[nH]nnn3)C(=O)O
OpenEye OEToolkits 2.0.7	c1cc(ncc1NC(=O)NC2C(=NC(=NC2=O)N)N)C(=O)N[C@@H](CCc3[nH]nnn3)C(=O)O
CACTVS 3.385	NC1=NC(=O)[CH](NC(=O)Nc2ccc(nc2)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=N1)N
CACTVS 3.385	NC1=NC(=O)[C@@H](NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=N1)N

Name:

(2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid;
TH9028

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).