BioLiP

PDB

BioLiP

PDB CCD ID:

52Q

Number of entries in BioLiP:

Chemical formula:

C10 H12 N4 O4 S

InChI:

InChI=1S/C10H12N4O4S/c11-10(8(17)18)1-3(19-9-12-2-13-14-9)4-5(6(4)10)7(15)16/h2-6H,1,11H2,(H,15,16)(H,17,18)(H,12,13,14)/t3-,4+,5+,6+,10+/m1/s1

InChIKey:

YSOWRGMLMZQSBX-AVUIYAGVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@]1(C[C@@H](Sc2n[nH]cn2)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O
ACDLabs 12.01	C12C(C1C(CC2Sc3nncn3)(C(O)=O)N)C(O)=O
OpenEye OEToolkits 1.9.2	c1[nH]nc(n1)S[C@@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N
OpenEye OEToolkits 1.9.2	c1[nH]nc(n1)SC2CC(C3C2C3C(=O)O)(C(=O)O)N
CACTVS 3.385	N[C]1(C[CH](Sc2n[nH]cn2)[CH]3[CH]([CH]13)C(O)=O)C(O)=O

Name:

(1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

ChEMBL:

CHEMBL3616847

ZINC:

ZINC000117707409

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).