BioLiP

PDB

BioLiP

PDB CCD ID:

LYD

Number of entries in BioLiP:

Chemical formula:

C20 H23 N5 O4

InChI:

InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1

InChIKey:

MYENGRJSPURSQB-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N
CACTVS 3.341	CC(C)[C@H](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N
CACTVS 3.341	CC(C)[CH](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O

Name:

2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID;
LY338529

DrugBank:

DB08131

ZINC:

ZINC000005882138

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).