BioLiP

PDB

BioLiP

PDB CCD ID:

AGT

Number of entries in BioLiP:

Chemical formula:

C8 H20 N4 O2 S

InChI:

InChI=1S/C8H20N4O2S/c9-3-1-2-4-12-8(11)15-5-6(10)7(13)14/h6,8,12H,1-5,9-11H2,(H,13,14)/t6-,8-/m0/s1

InChIKey:

GZLBOQUKGXMSFX-XPUUQOCRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	C(CCNC(N)SCC(C(=O)O)N)CN
ACDLabs 12.01	O=C(O)C(N)CSC(NCCCCN)N
CACTVS 3.370	NCCCCN[CH](N)SC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.2	C(CCN[C@H](N)SC[C@@H](C(=O)O)N)CN
CACTVS 3.370	NCCCCN[C@H](N)SC[C@H](N)C(O)=O

Name:

S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE

ZINC:

ZINC000058638446

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).