BioLiP

PDB

BioLiP

PDB CCD ID:

WTN

Number of entries in BioLiP:

Chemical formula:

C20 H25 N5 O4 S

InChI:

InChI=1S/C20H25N5O4S/c1-21-14-10-25-19(29-11-14)17(9-22-25)30(27,28)24-20(26)23-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18/h8-9,14,21H,2-7,10-11H2,1H3,(H2,23,24,26)/t14-/m0/s1

InChIKey:

NDRARVKETDZHBS-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)OC1
CACTVS 3.385	CN[CH]1COc2n(C1)ncc2[S](=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35
ACDLabs 12.01	O=C(Nc1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(COc12)NC
CACTVS 3.385	CN[C@@H]1COc2n(C1)ncc2[S](=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35
OpenEye OEToolkits 2.0.7	CN[C@H]1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)OC1

Name:

(6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide

ChEMBL:

CHEMBL5219789

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).