BioLiP

PDB

BioLiP

PDB CCD ID:

ULN

Number of entries in BioLiP:

Chemical formula:

C21 H23 N3 O3

InChI:

InChI=1S/C21H23N3O3/c1-12(13-6-4-3-5-7-13)17-8-14(9-18(23-17)21(26)22-2)20(25)24-19-15-10-27-11-16(15)19/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t12-,15-,16+,19+/m0/s1

InChIKey:

VTIIKJCRYRUFLT-NALNUFGESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cc(cc(n1)[C@@H](C)c2ccccc2)C(=O)NC3[C@@H]4COC[C@H]34
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3[C@H]4[C@@H]3COC4
CACTVS 3.385	CNC(=O)c1cc(cc(n1)[CH](C)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3C4C3COC4

Name:

~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide

ChEMBL:

CHEMBL4873182

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).