BioLiP

PDB

BioLiP

PDB CCD ID:

CPW

Number of entries in BioLiP:

Chemical formula:

C10 H13 N3 O4

InChI:

InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1

InChIKey:

VSGUEKZRMJVQOH-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](CN1C(=O)NC(=O)C2=C1CCC2)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CN1C2=C(C(=O)NC1=O)CCC2
OpenEye OEToolkits 1.5.0	C1CC2=C(C1)N(C(=O)NC2=O)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	C1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](CN1C(=O)NC(=O)C2=C1CCC2)C(O)=O

Name:

(S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID

ChEMBL:

CHEMBL337577

DrugBank:

DB03240

ZINC:

ZINC000001490608

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).