BioLiP

PDB

BioLiP

PDB CCD ID:

8YC

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O2

InChI:

InChI=1S/C14H20N4O2/c15-7-11-3-4-12(8-16)18(11)13(20)9-17-14(10-19)5-1-2-6-14/h11-12,17,19H,1-6,9-10H2/t11-,12+

InChIKey:

VZOVKVCGZDERPK-TXEJJXNPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1CCC(C1)(CO)NCC(=O)N2[C@H](CC[C@H]2C#N)C#N
OpenEye OEToolkits 2.0.6	C1CCC(C1)(CO)NCC(=O)N2C(CCC2C#N)C#N
CACTVS 3.385	OCC1(CCCC1)NCC(=O)N2[CH](CC[CH]2C#N)C#N
CACTVS 3.385	OCC1(CCCC1)NCC(=O)N2[C@H](CC[C@H]2C#N)C#N

Name:

(2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile

ChEMBL:

CHEMBL379522

ZINC:

ZINC000013687371

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).