BioLiP

PDB

BioLiP

PDB CCD ID:

9PA

Number of entries in BioLiP:

Chemical formula:

C20 H30 N2 O5

InChI:

InChI=1S/C20H30N2O5/c1-13(2)9-14(11-22-17(23)5-3-4-8-21)10-15-6-7-16-19(27-12-26-16)18(15)20(24)25/h6-7,13-14H,3-5,8-12,21H2,1-2H3,(H,22,23)(H,24,25)/t14-/m0/s1

InChIKey:

PPUJEZUKUJTCNK-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[C@H](CNC(=O)CCCCN)Cc1ccc2OCOc2c1C(O)=O
ACDLabs 12.01	O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCCN
OpenEye OEToolkits 1.7.6	CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCCN
CACTVS 3.385	CC(C)C[CH](CNC(=O)CCCCN)Cc1ccc2OCOc2c1C(O)=O
OpenEye OEToolkits 1.7.6	CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCCN

Name:

5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid

ZINC:

ZINC000095921000

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).