BioLiP

PDB

BioLiP

PDB CCD ID:

I1V

Number of entries in BioLiP:

Chemical formula:

C12 H25 N5 O4

InChI:

InChI=1S/C12H25N5O4/c13-8(11(15)20)3-1-2-7(6-18)17-10(19)5-4-9(14)12(16)21/h7-9,18H,1-6,13-14H2,(H2,15,20)(H2,16,21)(H,17,19)/t7-,8+,9+/m0/s1

InChIKey:

JJMJHAUQDTZOGG-DJLDLDEBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@H](CCC[C@@H](CO)NC(=O)CC[C@@H](N)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.7	C(CC(CO)NC(=O)CCC(C(=O)N)N)CC(C(=O)N)N
CACTVS 3.385	N[CH](CCC[CH](CO)NC(=O)CC[CH](N)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.7	C(C[C@@H](CO)NC(=O)CC[C@H](C(=O)N)N)C[C@H](C(=O)N)N

Name:

(2~{R})-2-azanyl-~{N}'-[(2~{S},6~{R})-6,7-bis(azanyl)-1-oxidanyl-7-oxidanylidene-heptan-2-yl]pentanediamide

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).