BioLiP

PDB

BioLiP

PDB CCD ID:

EC5

Number of entries in BioLiP:

Chemical formula:

C28 H25 N O4 S

InChI:

InChI=1S/C28H25NO4S/c30-25-17-22(16-21-11-6-10-19-9-4-5-12-23(19)21)26(20-13-14-20)27(34-33)29(25)24(28(31)32)15-18-7-2-1-3-8-18/h1-12,17,20,24,33H,13-16H2,(H,31,32)/t24-/m0/s1

InChIKey:

RDAFPBNHIKAVPQ-DEOSSOPVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1ccc(cc1)C[C@@H](C(=O)O)N2C(=O)C=C(C(=C2SO)C3CC3)Cc4cccc5c4cccc5
CACTVS 3.352	OSC1=C(C2CC2)C(=CC(=O)N1[C@H](Cc3ccccc3)C(O)=O)Cc4cccc5ccccc45
CACTVS 3.352	OSC1=C(C2CC2)C(=CC(=O)N1[CH](Cc3ccccc3)C(O)=O)Cc4cccc5ccccc45
OpenEye OEToolkits 1.6.1	c1ccc(cc1)CC(C(=O)O)N2C(=O)C=C(C(=C2SO)C3CC3)Cc4cccc5c4cccc5
ACDLabs 10.04	O=C(O)C(N1C(SO)=C(C(=CC1=O)Cc3c2ccccc2ccc3)C4CC4)Cc5ccccc5

Name:

(2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN-1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC ACID

ZINC:

ZINC000058660876

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).