BioLiP

PDB

BioLiP

PDB CCD ID:

8JB

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O5 S

InChI:

InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-4,6H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4-,6-/m0/s1

InChIKey:

BTLNMJRNISORTP-FKZODXBYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1C(ON=C1SCC(C(=O)O)N)C(C(=O)O)N
OpenEye OEToolkits 2.0.6	C1[C@H](ON=C1SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](CSC1=NO[C@@H](C1)[C@H](N)C(O)=O)C(O)=O
CACTVS 3.385	N[CH](CSC1=NO[CH](C1)[CH](N)C(O)=O)C(O)=O

Name:

(2~{R})-2-azanyl-3-[[(5~{S})-5-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid

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).