BioLiP

PDB

BioLiP

PDB CCD ID:

OPY

Number of entries in BioLiP:

Chemical formula:

C9 H19 N3 O

InChI:

InChI=1S/C9H19N3O/c10-5-4-8(11)9(13)12-6-2-1-3-7-12/h8H,1-7,10-11H2/t8-/m0/s1

InChIKey:

RKBKYSFKXFKBBM-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NCC[C@H](N)C(=O)N1CCCCC1
ACDLabs 12.01	O=C(N1CCCCC1)C(N)CCN
CACTVS 3.370	NCC[CH](N)C(=O)N1CCCCC1
OpenEye OEToolkits 1.7.0	C1CCN(CC1)C(=O)C(CCN)N
OpenEye OEToolkits 1.7.0	C1CCN(CC1)C(=O)[C@H](CCN)N

Name:

(3S)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine;
GSK237826A

ChEMBL:

CHEMBL93505

ZINC:

ZINC000013529512

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).