BioLiP

PDB

BioLiP

PDB CCD ID:

ELF

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O2

InChI:

InChI=1S/C8H14N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h5-7H,1-4,9H2,(H,10,12)/t6-,7-/m0/s1

InChIKey:

KTJNEPKTWSUXNN-BQBZGAKWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CC(C(=O)NC1)CC(C=O)N
OpenEye OEToolkits 2.0.7	C1C[C@H](C(=O)NC1)C[C@@H](C=O)N
CACTVS 3.385	N[C@@H](C[C@@H]1CCCNC1=O)C=O
CACTVS 3.385	N[CH](C[CH]1CCCNC1=O)C=O

Name:

(2S)-2-azanyl-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propanal

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).