BioLiP

PDB

BioLiP

PDB CCD ID:

BPE

Number of entries in BioLiP:

Chemical formula:

C6 H16 N2 O S

InChI:

InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1

InChIKey:

RYOVYWMBACBGOD-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(CN)CSC[C@@H](CO)N
ACDLabs 10.04	OCC(N)CSCCCN
CACTVS 3.341	NCCCSC[CH](N)CO
CACTVS 3.341	NCCCSC[C@H](N)CO
OpenEye OEToolkits 1.5.0	C(CN)CSCC(CO)N

Name:

(2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL;
S-PROPYLAMINE-L-CYSTEINE

DrugBank:

DB04648

ZINC:

ZINC000012504449

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).