BioLiP

PDB

BioLiP

PDB CCD ID:

KU4

Number of entries in BioLiP:

Chemical formula:

C26 H27 Cl N4 O5

InChI:

InChI=1S/C26H27ClN4O5/c27-19-10-5-4-7-17(19)12-13-21(32)31-15-6-11-20(31)24-29-22(23(33)26(35)30-24)25(34)28-14-16-36-18-8-2-1-3-9-18/h1-5,7-10,20,33H,6,11-16H2,(H,28,34)(H,29,30,35)/t20-/m0/s1

InChIKey:

KNLWMGHUBQQSMB-FQEVSTJZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3CCCN3C(CCc4c(cccc4)Cl)=O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CCc4ccccc4Cl)O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CCc4ccccc4Cl)O
CACTVS 3.385	OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4
CACTVS 3.385	OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4

Name:

2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide

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).