BioLiP

PDB

BioLiP

PDB CCD ID:

C0D

Number of entries in BioLiP:

Chemical formula:

C14 H28 N2 O3

InChI:

InChI=1S/C14H28N2O3/c1-5-6-7-9-15-11(17)8-10-16-13(19)12(18)14(2,3)4/h12,18H,5-10H2,1-4H3,(H,15,17)(H,16,19)/t12-/m0/s1

InChIKey:

ZNKPIBQTIYRSDI-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
CACTVS 3.385	CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
OpenEye OEToolkits 2.0.6	CCCCCNC(=O)CCNC(=O)C(C(C)(C)C)O
OpenEye OEToolkits 2.0.6	CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)C)O
ACDLabs 12.01	CC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C

Name:

(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide

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).