BioLiP

PDB

BioLiP

PDB CCD ID:

3CZ

Number of entries in BioLiP:

Chemical formula:

C21 H27 N3 O4 S

InChI:

InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1

InChIKey:

SOFGQQQVQZQJFS-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]
CACTVS 3.341	C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O
CACTVS 3.341	C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O
ACDLabs 10.04	[O-][N+](=O)c1ccc(cc1)N2CC(N(CC2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C
OpenEye OEToolkits 1.5.0	CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]

Name:

(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine

ChEMBL:

CHEMBL427896

DrugBank:

DB07049

ZINC:

ZINC000024980987

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).