BioLiP

PDB

BioLiP

PDB CCD ID:

A6M

Number of entries in BioLiP:

Chemical formula:

C21 H24 Cl2 N2 O2

InChI:

InChI=1S/C21H24Cl2N2O2/c22-17-5-1-14(2-6-17)9-19(24)10-21(27)25-11-16(13-26)20(12-25)15-3-7-18(23)8-4-15/h1-8,16,19-20,26H,9-13,24H2/t16-,19+,20-/m0/s1

InChIKey:

ZFSKJGRASNTEBX-DBVUQKKJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)N)Cl
CACTVS 3.385	N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6	c1cc(ccc1C[C@H](CC(=O)N2C[C@H]([C@@H](C2)c3ccc(cc3)Cl)CO)N)Cl
CACTVS 3.385	N[C@@H](CC(=O)N1C[C@@H](CO)[C@@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
ACDLabs 12.01	O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)cc3

Name:

(3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

ChEMBL:

CHEMBL3344388

ZINC:

ZINC000263621336

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).