BioLiP

PDB

BioLiP

PDB CCD ID:

0DI

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl F2 N3 O2

InChI:

InChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1

InChIKey:

NASCAWUSOSJBJH-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc(cc(c1)Cl)CC(C(=O)N2CCN(CC2)C(=O)c3cc(ccc3F)F)N
OpenEye OEToolkits 1.7.2	c1cc(cc(c1)Cl)C[C@H](C(=O)N2CCN(CC2)C(=O)c3cc(ccc3F)F)N
CACTVS 3.370	N[CH](Cc1cccc(Cl)c1)C(=O)N2CCN(CC2)C(=O)c3cc(F)ccc3F
CACTVS 3.370	N[C@H](Cc1cccc(Cl)c1)C(=O)N2CCN(CC2)C(=O)c3cc(F)ccc3F
ACDLabs 12.01	O=C(N2CCN(C(=O)c1cc(F)ccc1F)CC2)C(N)Cc3cccc(Cl)c3

Name:

(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one

ChEMBL:

CHEMBL1812334

ZINC:

ZINC000072105412

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).