BioLiP

PDB

BioLiP

PDB CCD ID:

A1BMH

Number of entries in BioLiP:

Chemical formula:

C18 H35 N3 O4

InChI:

InChI=1S/C18H35N3O4/c1-3-5-7-9-14(19)11-17(23)21-15(10-8-6-4-2)12-16(22)20-13-18(24)25/h14-15H,3-13,19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t14-,15-/m0/s1

InChIKey:

XLQURZDVPKKPRC-GJZGRUSLSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(CC(CCCCC)NC(=O)CC(N)CCCCC)NCC(=O)O
OpenEye OEToolkits 3.1.0.0	CCCCC[C@@H](CC(=O)N[C@@H](CCCCC)CC(=O)NCC(=O)O)N
CACTVS 3.385	CCCCC[CH](N)CC(=O)N[CH](CCCCC)CC(=O)NCC(O)=O
OpenEye OEToolkits 3.1.0.0	CCCCCC(CC(=O)NC(CCCCC)CC(=O)NCC(=O)O)N
CACTVS 3.385	CCCCC[C@H](N)CC(=O)N[C@@H](CCCCC)CC(=O)NCC(O)=O

Name:

N-{(3S)-3-[(3S)-3-aminooctanamido]octanoyl}glycine;
Dioctatin

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).