BioLiP

PDB

BioLiP

PDB CCD ID:

1PI

Number of entries in BioLiP:

Chemical formula:

C9 H18 N4 O

InChI:

InChI=1S/C9H18N4O/c10-8(6-14)4-7-2-1-3-13(5-7)9(11)12/h6-8H,1-5,10H2,(H3,11,12)/t7-,8+/m1/s1

InChIKey:

IRUHYIZUOLOUAT-SFYZADRCSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](C[C@H]1CCCN(C1)C(N)=N)C=O
OpenEye OEToolkits 1.7.0	[H]/N=C(/N)\N1CCC[C@@H](C1)C[C@@H](C=O)N
CACTVS 3.370	N[CH](C[CH]1CCCN(C1)C(N)=N)C=O
ACDLabs 12.01	O=CC(N)CC1CCCN(C(=[N@H])N)C1
OpenEye OEToolkits 1.7.0	C1CC(CN(C1)C(=N)N)CC(C=O)N

Name:

(3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide

ZINC:

ZINC000098208002

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).