BioLiP

PDB

BioLiP

PDB CCD ID:

BBC

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O2 S

InChI:

InChI=1S/C7H16N2O2S/c8-3-1-2-4-12(11)6-7(9)5-10/h9-10H,1-6,8H2/b9-7+/t12-/m0/s1

InChIKey:

VUEASHHOUFPCLO-CRALRDPISA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCCC[S](=O)CC(=N)CO
OpenEye OEToolkits 1.7.5	C(CCS(=O)CC(=N)CO)CN
CACTVS 3.385	NCCCC[S@](=O)CC(=N)CO
ACDLabs 10.04	O=S(CC(=[N@H])CO)CCCCN
OpenEye OEToolkits 1.7.5	[H]/N=C(\CO)/C[S@@](=O)CCCCN

Name:

3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL

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).