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BioLiP

PDB CCD ID: LLR
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc(cc1Br)CNNC(N)S
CACTVS 3.385CCN(CC)c1ccc(CNN[C@H](N)S)cc1Br
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc(cc1Br)CNN[C@H](N)S
CACTVS 3.385CCN(CC)c1ccc(CNN[CH](N)S)cc1Br
Name:(~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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