BioLiP

PDB

BioLiP

PDB CCD ID:

A1JG4

Number of entries in BioLiP:

Chemical formula:

C20 H27 N3 O4

InChI:

InChI=1S/C20H27N3O4/c24-17-11-27-18-10-16(17)23-15-6-5-12(9-14(15)18)7-8-21-19(25)20(26)22-13-3-1-2-4-13/h5-6,9,13,16-18,23-24H,1-4,7-8,10-11H2,(H,21,25)(H,22,26)/t16-,17-,18-/m1/s1

InChIKey:

TWJNDXFEOOUBGG-KZNAEPCWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CCNC(=O)C(=O)NC3CCCC3)[C@H]4C[C@@H](N2)[C@@H](CO4)O
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CCNC(=O)C(=O)NC3CCCC3)C4CC(N2)C(CO4)O
CACTVS 3.385	O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CCNC(=O)C(=O)NC4CCCC4)cc23
CACTVS 3.385	O[CH]1CO[CH]2C[CH]1Nc3ccc(CCNC(=O)C(=O)NC4CCCC4)cc23

Name:

~{N}'-cyclopentyl-~{N}-[2-[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]ethyl]ethanediamide

ChEMBL:

CHEMBL4464825

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).