BioLiP

PDB

BioLiP

PDB CCD ID:

37A

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O5

InChI:

InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1

InChIKey:

PPLDARNGJSQINK-OKZBNKHCSA-N

SMILES:

Software	SMILES
CACTVS 3.341	ONC(=O)N1C[C@H]2O[C@@H](C1)[C@@H](O2)C(=O)NCc3ccc(cc3)c4ccccc4
CACTVS 3.341	ONC(=O)N1C[CH]2O[CH](C1)[CH](O2)C(=O)NCc3ccc(cc3)c4ccccc4
ACDLabs 10.04	O=C(N4CC3OC(C(=O)NCc2ccc(c1ccccc1)cc2)C(O3)C4)NO
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc(cc2)CNC(=O)C3C4CN(CC(O4)O3)C(=O)NO
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc(cc2)CNC(=O)[C@H]3[C@@H]4CN(C[C@@H](O4)O3)C(=O)NO

Name:

(1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE;
(1S,5S,7R)-3-AZA-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-3,7-DICARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-HYDROXYAMIDE

DrugBank:

DB07026

ZINC:

ZINC000053683784

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).