BioLiP

PDB

BioLiP

PDB CCD ID:

H0F

Number of entries in BioLiP:

Chemical formula:

C13 H25 N3 O2

InChI:

InChI=1S/C13H25N3O2/c1-4-9(2)12(15-3)13(18)16-7-5-6-10(16)8-11(14)17/h9-10,12,15H,4-8H2,1-3H3,(H2,14,17)/t9-,10-,12-/m0/s1

InChIKey:

KQPMIECFIMHSIA-NHCYSSNCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(=O)N)NC
OpenEye OEToolkits 2.0.7	CCC(C)C(C(=O)N1CCCC1CC(=O)N)NC
CACTVS 3.385	CC[CH](C)[CH](NC)C(=O)N1CCC[CH]1CC(N)=O
CACTVS 3.385	CC[C@H](C)[C@H](NC)C(=O)N1CCC[C@H]1CC(N)=O

Name:

2-[(2~{S})-1-[(2~{S},3~{S})-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]ethanamide

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).