BioLiP

PDB

BioLiP

PDB CCD ID:

AXA

Number of entries in BioLiP:

Chemical formula:

C22 H21 N5 O5 S

InChI:

InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1

InChIKey:

ITADELAVAWJACR-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=O)C[C@@H]1CCCc2sc3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5c4
OpenEye OEToolkits 1.5.0	c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CCCC5CC(=O)N)C(=O)N3)NC(=O)CO2
OpenEye OEToolkits 1.5.0	c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CCC[C@H]5CC(=O)N)C(=O)N3)NC(=O)CO2
ACDLabs 10.04	O=C1Nc2c(OC1)ccc(c2)CNC(=O)C3=Nc4sc5c(c4C(=O)N3)C(CC(=O)N)CCC5
CACTVS 3.341	NC(=O)C[CH]1CCCc2sc3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5c4

Name:

(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide

DrugBank:

DB07397

ZINC:

ZINC000039153190

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).