BioLiP

PDB

BioLiP

PDB CCD ID:

A1IYL

Number of entries in BioLiP:

Chemical formula:

C23 H28 N4 O4

InChI:

InChI=1S/C23H28N4O4/c1-14(2)11-19(23(31)26-17(13-28)12-16-8-10-25-21(16)29)27-22(30)18-7-3-5-15-6-4-9-24-20(15)18/h3-7,9,13-14,16-17,19H,8,10-12H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t16-,17-,19-/m0/s1

InChIKey:

BECRDGNKPCGVAA-LNLFQRSKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)c2cccc3c2nccc3
CACTVS 3.385	CC(C)C[CH](NC(=O)c1cccc2cccnc12)C(=O)N[CH](C[CH]3CCNC3=O)C=O
CACTVS 3.385	CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)c2cccc3c2nccc3

Name:

~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]quinoline-8-carboxamide

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).