BioLiP

PDB

BioLiP

PDB CCD ID:

BG1

Number of entries in BioLiP:

Chemical formula:

C10 H21 N3 O6 S

InChI:

InChI=1S/C10H21N3O6S/c1-4-5-8(13(3)20(17,18)12-2)10(16)19-6-7(11)9(14)15/h7-8,12H,4-6,11H2,1-3H3,(H,14,15)/t7-,8-/m0/s1

InChIKey:

ORANEODMBGJMSF-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCC[C@H](N(C)[S](=O)(=O)NC)C(=O)OC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0	CCC[C@@H](C(=O)OC[C@@H](C(=O)O)N)[N@](C)S(=O)(=O)NC
CACTVS 3.341	CCC[CH](N(C)[S](=O)(=O)NC)C(=O)OC[CH](N)C(O)=O
ACDLabs 10.04	O=S(=O)(NC)N(C(C(=O)OCC(C(=O)O)N)CCC)C
OpenEye OEToolkits 1.5.0	CCCC(C(=O)OCC(C(=O)O)N)N(C)S(=O)(=O)NC

Name:

O-[(2S)-2-{methyl[(methylamino)sulfonyl]amino}pentanoyl]-L-serine

ZINC:

ZINC000058631258

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).