BioLiP

PDB

BioLiP

PDB CCD ID:

CZ6

Number of entries in BioLiP:

Chemical formula:

C16 H25 B N4 O6 S

InChI:

InChI=1S/C16H25BN4O6S/c1-9-6-15(2,3)26-17(25-9)8-19-12(22)11(10-7-28-14(18)20-10)21-27-16(4,5)13(23)24/h7,9H,6,8H2,1-5H3,(H2,18,20)(H,19,22)(H,23,24)/b21-11-/t9-/m0/s1

InChIKey:

VUZFEPQBACFWNR-GAGKSFBISA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CC(C)(C)OB(CNC(=O)\C(=N/OC(C)(C)C(O)=O)c2csc(N)n2)O1
OpenEye OEToolkits 2.0.7	B1(O[C@H](CC(O1)(C)C)C)CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c2csc(n2)N
CACTVS 3.385	C[CH]1CC(C)(C)OB(CNC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)O1
OpenEye OEToolkits 2.0.7	B1(OC(CC(O1)(C)C)C)CNC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N

Name:

2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-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).