BioLiP

PDB

BioLiP

PDB CCD ID:

A5R

Number of entries in BioLiP:

Chemical formula:

C11 H23 N4 O3

InChI:

InChI=1S/C11H22N4O3/c12-8(4-3-7-15-11(13)14)9(16)5-1-2-6-10(17)18/h8H,1-7,12H2,(H,17,18)(H4,13,14,15)/p+1/t8-/m0/s1

InChIKey:

MYCFGDIVKLHPEU-QMMMGPOBSA-O

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O
OpenEye OEToolkits 1.7.0	C(CCC(=O)O)CC(=O)[C@H](CCCNC(=[NH2+])N)N
CACTVS 3.370	N[C@@H](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O
OpenEye OEToolkits 1.7.0	C(CCC(=O)O)CC(=O)C(CCCNC(=[NH2+])N)N
ACDLabs 12.01	O=C(CCCCC(=O)O)C(N)CCCNC(=[NH2+])\N

Name:

amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium

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).