BioLiP

PDB

BioLiP

PDB CCD ID:

LLR

Number of entries in BioLiP:

Chemical formula:

C12 H21 Br N4 S

InChI:

InChI=1S/C12H21BrN4S/c1-3-17(4-2)11-6-5-9(7-10(11)13)8-15-16-12(14)18/h5-7,12,15-16,18H,3-4,8,14H2,1-2H3/t12-/m0/s1

InChIKey:

RUDWDGHIPWUJQP-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc(cc1Br)CNNC(N)S
CACTVS 3.385	CCN(CC)c1ccc(CNN[C@H](N)S)cc1Br
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc(cc1Br)CNN[C@H](N)S
CACTVS 3.385	CCN(CC)c1ccc(CNN[CH](N)S)cc1Br

Name:

(~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol

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).