BioLiP

PDB

BioLiP

PDB CCD ID:

TF7

Number of entries in BioLiP:

Chemical formula:

C7 H14 N4 O4 S

InChI:

InChI=1S/C7H14N4O4S/c1-7(16(14)15,5(8)6(12)13)4-11-3-2-9-10-11/h2-3,5,14-16H,4,8H2,1H3,(H,12,13)/t5-,7-/m0/s1

InChIKey:

YZPZKAQMEJGYGB-FSPLSTOPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C[C@](Cn1ccnn1)([C@H](C(=O)O)N)S(O)O
ACDLabs 12.01	O=C(O)C(N)C(S(O)O)(Cn1nncc1)C
CACTVS 3.370	C[C](Cn1ccnn1)([CH](N)C(O)=O)[SH](O)O
OpenEye OEToolkits 1.7.0	CC(Cn1ccnn1)(C(C(=O)O)N)S(O)O
CACTVS 3.370	C[C@](Cn1ccnn1)([C@@H](N)C(O)=O)[SH](O)O

Name:

(3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triazol-1-yl)-D-valine

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).