BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNN

Number of entries in BioLiP:

Chemical formula:

C12 H14 Cl2 N2 O5 S

InChI:

InChI=1S/C12H14Cl2N2O5S/c1-7(16-22(19,20)21)11(6-17)15-12(18)5-8-9(13)3-2-4-10(8)14/h2-4,6-7,11,16H,5H2,1H3,(H,15,18)(H,19,20,21)/t7-,11+/m0/s1

InChIKey:

XCZHYYKMXAQGGY-WRWORJQWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1c(Cl)cccc1Cl)C=O
OpenEye OEToolkits 2.0.7	CC(C(C=O)NC(=O)Cc1c(cccc1Cl)Cl)NS(=O)(=O)O
OpenEye OEToolkits 2.0.7	C[C@@H]([C@@H](C=O)NC(=O)Cc1c(cccc1Cl)Cl)NS(=O)(=O)O
CACTVS 3.385	C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1c(Cl)cccc1Cl)C=O

Name:

[(2~{S},3~{S})-3-[2-[2,6-bis(chloranyl)phenyl]ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic 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).