BioLiP

PDB

BioLiP

PDB CCD ID:

GY4

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3 O5

InChI:

InChI=1S/C17H16ClN3O5/c18-10-5-3-9(4-6-10)8-12(22)21-7-1-2-11(21)15-19-13(17(25)26)14(23)16(24)20-15/h3-6,11,23H,1-2,7-8H2,(H,25,26)(H,19,20,24)/t11-/m0/s1

InChIKey:

CQILGBVKKQRECN-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)Cc3ccc(Cl)cc3
ACDLabs 12.01	C3(NC(C1CCCN1C(=O)Cc2ccc(Cl)cc2)=NC(=C3O)C(O)=O)=O
CACTVS 3.385	OC(=O)C1=C(O)C(=O)NC(=N1)[CH]2CCCN2C(=O)Cc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.6	c1cc(ccc1CC(=O)N2CCCC2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
OpenEye OEToolkits 2.0.6	c1cc(ccc1CC(=O)N2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl

Name:

2-{(2S)-1-[(4-chlorophenyl)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid;
SRI-29775

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).