BioLiP

PDB

BioLiP

PDB CCD ID:

A1L22

Number of entries in BioLiP:

Chemical formula:

C17 H19 N11 O5

InChI:

InChI=1S/C17H19N11O5/c18-12-11(14(30)24-16(19)23-12)22-17(33)20-8-3-1-7(2-4-8)13(29)21-9(15(31)32)5-6-10-25-27-28-26-10/h1-4,9H,5-6H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H5,18,19,23,24,30)/t9-/m0/s1

InChIKey:

DYAJTEFYYZBPLF-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)N[C@@H](CCc2[nH]nnn2)C(=O)O)NC(=O)NC3=C(N=C(NC3=O)N)N
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)NC(CCc2[nH]nnn2)C(=O)O)NC(=O)NC3=C(N=C(NC3=O)N)N
CACTVS 3.385	NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N
CACTVS 3.385	NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N

Name:

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