BioLiP

PDB

BioLiP

PDB CCD ID:

A1AXI

Number of entries in BioLiP:

Chemical formula:

C18 H33 N3 O5

InChI:

InChI=1S/C18H33N3O5/c19-10-5-3-1-2-4-6-11-20-18(26)16(13-8-7-9-13)21-17(25)14(22)12-15(23)24/h13-14,16,22H,1-12,19H2,(H,20,26)(H,21,25)(H,23,24)/t14-,16-/m0/s1

InChIKey:

DGPBSMLADVAZDL-HOCLYGCPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CC(C1)C(C(=O)NCCCCCCCCN)NC(=O)C(CC(=O)O)O
ACDLabs 12.01	O=C(NC(C(=O)NCCCCCCCCN)C1CCC1)C(O)CC(=O)O
CACTVS 3.385	NCCCCCCCCNC(=O)[CH](NC(=O)[CH](O)CC(O)=O)C1CCC1
OpenEye OEToolkits 2.0.7	C1CC(C1)[C@@H](C(=O)NCCCCCCCCN)NC(=O)[C@H](CC(=O)O)O
CACTVS 3.385	NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H](O)CC(O)=O)C1CCC1

Name:

(3S)-4-({(1S)-2-[(8-aminooctyl)amino]-1-cyclobutyl-2-oxoethyl}amino)-3-hydroxy-4-oxobutanoic acid

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).