BioLiP

PDB

BioLiP

PDB CCD ID:

JMR

Number of entries in BioLiP:

Chemical formula:

C12 H15 Br Cl N3 O2 S

InChI:

InChI=1S/C12H15BrClN3O2S/c13-12-5-10(14)2-1-9(12)7-20(18,19)16-11-3-4-17(6-11)8-15/h1-2,5,8,11,15-16H,3-4,6-7H2/b15-8-/t11-/m0/s1

InChIKey:

JCYNDVNUPRPXTG-LWHXSLQUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(C[S](=O)(=O)N[CH]2CCN(C2)C=N)c(Br)c1
OpenEye OEToolkits 2.0.7	[H]/N=C\N1CC[C@@H](C1)NS(=O)(=O)Cc2ccc(cc2Br)Cl
CACTVS 3.385	Clc1ccc(C[S](=O)(=O)N[C@H]2CCN(C2)C=N)c(Br)c1
ACDLabs 12.01	N=CN1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2Br)C1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)Br)CS(=O)(=O)NC2CCN(C2)C=N

Name:

1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide

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).