BioLiP

PDB

BioLiP

PDB CCD ID:

GHR

Number of entries in BioLiP:

Chemical formula:

C13 H16 Cl N3 O6

InChI:

InChI=1S/C13H16ClN3O6/c14-6-1-3-7(4-2-6)15-13(22)23-17-12-11(21)10(20)9(19)8(5-18)16-12/h1-4,8-11,18-21H,5H2,(H,15,22)(H,16,17)/t8-,9-,10+,11-/m1/s1

InChIKey:

TZXVKBJPSZOBNV-CHWFTXMASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1NC(=O)O/N=C\2/[C@@H]([C@H]([C@@H]([C@H](N2)CO)O)O)O)Cl
CACTVS 3.341	OC[CH]1NC(=NOC(=O)Nc2ccc(Cl)cc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	c1cc(ccc1NC(=O)ON=C2C(C(C(C(N2)CO)O)O)O)Cl
CACTVS 3.341	OC[C@H]1N\C(=N/OC(=O)Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O

Name:

[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino] N-(4-chlorophenyl)carbamate

ZINC:

ZINC000058650008

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).