BioLiP

PDB

BioLiP

PDB CCD ID:

EP0

Number of entries in BioLiP:

Chemical formula:

C17 H28 N2 O7

InChI:

InChI=1S/C17H28N2O7/c1-4-10(3)14(15(22)19-8-6-7-11(19)16(23)24)18-13(21)9-12(20)17(25)26-5-2/h10-12,14,20H,4-9H2,1-3H3,(H,18,21)(H,23,24)/t10-,11-,12+,14-/m0/s1

InChIKey:

XMBVSOIOHZNPHI-FMSGJZPZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCOC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O
CACTVS 3.341	CCOC(=O)[C@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
ACDLabs 10.04	O=C(O)C1N(C(=O)C(NC(=O)CC(O)C(=O)OCC)C(C)CC)CCC1
OpenEye OEToolkits 1.5.0	CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)CC(C(=O)OCC)O
OpenEye OEToolkits 1.5.0	CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)C[C@H](C(=O)OCC)O

Name:

N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline;
epoxy succinyl inhibitor

ZINC:

ZINC000058632259

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).