BioLiP

PDB

BioLiP

PDB CCD ID:

1G3

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O2 S

InChI:

InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1

InChIKey:

NGUYQCSWTZIAFK-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[S](=O)(=O)CC[C@@H](N)Cc1ccc(CN)cc1
ACDLabs 12.01	O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
OpenEye OEToolkits 1.7.6	CS(=O)(=O)CCC(Cc1ccc(cc1)CN)N
OpenEye OEToolkits 1.7.6	CS(=O)(=O)CC[C@H](Cc1ccc(cc1)CN)N
CACTVS 3.370	C[S](=O)(=O)CC[CH](N)Cc1ccc(CN)cc1

Name:

(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine

ZINC:

ZINC000098207968

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).