BioLiP

PDB

BioLiP

PDB CCD ID:

LXV

Number of entries in BioLiP:

Chemical formula:

C12 H15 Br2 N3 O2 S

InChI:

InChI=1S/C12H15Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,7-8,10,15-16H,4,6H2,1H3/b15-7+/t8-,10+/m0/s1

InChIKey:

HCQNBMQEPLAEIJ-NCAHPRJNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C\N1C[C@@H](C[C@@H]1C)NS(=O)(=O)c2cc(ccc2Br)Br
CACTVS 3.370	C[CH]1C[CH](CN1C=N)N[S](=O)(=O)c2cc(Br)ccc2Br
CACTVS 3.370	C[C@H]1C[C@H](CN1C=N)N[S](=O)(=O)c2cc(Br)ccc2Br
OpenEye OEToolkits 1.7.0	CC1CC(CN1C=N)NS(=O)(=O)c2cc(ccc2Br)Br
ACDLabs 12.01	Brc1cc(c(Br)cc1)S(=O)(=O)NC2CC(N(C=[N@H])C2)C

Name:

2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide

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).