BioLiP

PDB

BioLiP

PDB CCD ID:

Q9E

Number of entries in BioLiP:

Chemical formula:

C23 H30 N4 O6 S

InChI:

InChI=1S/C23H30N4O6S/c1-14(28)27-10-6-9-19(27)21(30)24-17-11-33-23(32)16-8-5-4-7-15(16)12-34-13-18(25-20(17)29)22(31)26(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,29)/t17-,18-,19+/m1/s1

InChIKey:

URYMNBQTISFUDY-QRVBRYPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)[CH]1CSCc2ccccc2C(=O)OC[CH](NC(=O)[CH]3CCCN3C(C)=O)C(=O)N1
CACTVS 3.385	CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C
OpenEye OEToolkits 2.0.7	CC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc3CSCC(NC2=O)C(=O)N(C)C

Name:

(5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide;
(5~{S},8~{R})-8-[[(2~{S})-1-ethanoyl-2,3-dihydropyrrol-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

ChEMBL:

CHEMBL4757224

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).