BioLiP

PDB

BioLiP

PDB CCD ID:

A1A47

Number of entries in BioLiP:

Chemical formula:

C11 H13 N3 O4 S2

InChI:

InChI=1S/C11H13N3O4S2/c15-11(16)8-4-2-6-14(8)20(17,18)9-5-1-3-7-10(9)13-19-12-7/h1,3,5,8,12-13H,2,4,6H2,(H,15,16)/t8-/m0/s1

InChIKey:

ZIDRFWNFWXIGBM-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)C1CCCN1S(=O)(=O)c1cccc2NSNc21
CACTVS 3.385	OC(=O)[C@@H]1CCCN1[S](=O)(=O)c2cccc3NSNc23
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)S(=O)(=O)N3CCCC3C(=O)O)NSN2
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)S(=O)(=O)N3CCC[C@H]3C(=O)O)NSN2
CACTVS 3.385	OC(=O)[CH]1CCCN1[S](=O)(=O)c2cccc3NSNc23

Name:

1-[(1R,6S,8R)-8lambda~4~-thia-7,9-diazatetracyclo[4.3.0.0~1,8~.0~6,8~]nona-2,4-diene-2-sulfonyl]-L-proline

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).