BioLiP

PDB

BioLiP

PDB CCD ID:

5GH

Number of entries in BioLiP:

Chemical formula:

C20 H26 N2 O4

InChI:

InChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9-/t16-,17+/m0/s1

InChIKey:

QZQFSCIYJVNTSL-UMYABFQBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)CCc2ccccc2
CACTVS 3.385	CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc2ccccc2
ACDLabs 12.01	N2CCC(CC(NC(CCc1ccccc1)=O)[C@H]=[C@H]C(OCC)=O)C2=O
CACTVS 3.385	CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)CCc2ccccc2
OpenEye OEToolkits 1.9.2	CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc2ccccc2

Name:

ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate

ZINC:

ZINC000584904871

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).