BioLiP

PDB

BioLiP

PDB CCD ID:

X0D

Number of entries in BioLiP:

Chemical formula:

C26 H28 F2 N2 O4 S

InChI:

InChI=1S/C26H28F2N2O4S/c1-4-12-30(26(34)29-23(25(32)33)16-35-15-17(2)3)24(31)20-7-5-6-18(13-20)8-9-19-10-11-21(27)14-22(19)28/h5-7,10-11,13-14,17,23H,4,12,15-16H2,1-3H3,(H,29,34)(H,32,33)/t23-/m0/s1

InChIKey:

KBNODIQMRDIBMX-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F
OpenEye OEToolkits 1.9.2	CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=O)O
CACTVS 3.385	CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F
ACDLabs 12.01	Fc2cc(F)ccc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(C)C)CCC)c1
OpenEye OEToolkits 1.9.2	CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O

Name:

(R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID

ChEMBL:

CHEMBL3125475

ZINC:

ZINC000098209596

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).