BioLiP

PDB

BioLiP

PDB CCD ID:

VMV

Number of entries in BioLiP:

Chemical formula:

C20 H25 N7 O5

InChI:

InChI=1S/C20H25N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,12,14,23-24H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t12-,14-/m0/s1

InChIKey:

NJZPEYYRVZHUEO-JSGCOSHPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@@H]2CCc3c(c(nc(n3)N)N)N2
CACTVS 3.385	Nc1nc(N)c2N[C@@H](CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N)N2
CACTVS 3.385	Nc1nc(N)c2N[CH](CCc2n1)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
ACDLabs 12.01	c2(N)nc3CCC(CNc1ccc(C(NC(C(O)=O)CCC(O)=O)=O)cc1)Nc3c(n2)N

Name:

N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid

ZINC:

ZINC000040917430

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).