BioLiP

PDB

BioLiP

PDB CCD ID:

GPI

Number of entries in BioLiP:

Chemical formula:

C20 H28 N2 O4

InChI:

InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1

InChIKey:

OQAHHWOPVDDWHD-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc2cccnc2
CACTVS 3.341	CCC(C)(C)C(=O)C(=O)N1CCC[CH]1C(=O)OCCCc2cccnc2
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc2cccnc2
ACDLabs 10.04	O=C(OCCCc1cccnc1)C2N(C(=O)C(=O)C(C)(C)CC)CCC2

Name:

(2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENTYL]-2-PYRROLIDINECARBOXYLATE;
GPI-1046

ChEMBL:

CHEMBL6367

DrugBank:

DB01951

ZINC:

ZINC000003827029

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).