BioLiP

PDB

BioLiP

PDB CCD ID:

403

Number of entries in BioLiP:

Chemical formula:

C20 H24 Cl N3 O4 S

InChI:

InChI=1S/C20H24ClN3O4S/c21-15-5-1-2-6-16(15)23-9-11-24(12-10-23)20(28)18(26)17(25)19(27)22-8-7-14-4-3-13-29-14/h1-6,13,17-18,25-26H,7-12H2,(H,22,27)/t17-,18-/m1/s1

InChIKey:

AZEKZZSSVLIPCQ-QZTJIDSGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)N2CCN(CC2)C(=O)C(C(C(=O)NCCc3cccs3)O)O)Cl
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)N2CCN(CC2)C(=O)[C@@H]([C@H](C(=O)NCCc3cccs3)O)O)Cl
CACTVS 3.352	O[C@H]([C@@H](O)C(=O)N1CCN(CC1)c2ccccc2Cl)C(=O)NCCc3sccc3
CACTVS 3.352	O[CH]([CH](O)C(=O)N1CCN(CC1)c2ccccc2Cl)C(=O)NCCc3sccc3

Name:

(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide

ChEMBL:

CHEMBL605764

ZINC:

ZINC000035984497

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).