BioLiP

PDB

BioLiP

PDB CCD ID:

D96

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5 O6

InChI:

InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m1/s1

InChIKey:

VDHBMZRBPMTLGE-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
ACDLabs 12.01	N=2c1ncc(c1C(NC=2N)=O)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385	NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@H](CCC(=O)O)C(=O)O

Name:

N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-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).