BioLiP

PDB

BioLiP

PDB CCD ID:

4N7

Number of entries in BioLiP:

Chemical formula:

C21 H21 N O3

InChI:

InChI=1S/C21H21NO3/c1-15-9-11-17(12-10-15)20(23)14-19(16-6-3-2-4-7-16)22-13-5-8-18(22)21(24)25/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,24,25)/b19-14-/t18-/m0/s1

InChIKey:

IZNIJIYIMREDQL-OWBBTNHHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)C(=O)C=C(c2ccccc2)N3CCCC3C(=O)O
ACDLabs 12.01	N1(C(C(O)=O)CCC1)/C(=C\C(=O)c2ccc(cc2)C)c3ccccc3
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)C(=O)/C=C(/c2ccccc2)\N3CCC[C@H]3C(=O)O
CACTVS 3.385	Cc1ccc(cc1)C(=O)C=C(N2CCC[CH]2C(O)=O)c3ccccc3
CACTVS 3.385	Cc1ccc(cc1)C(=O)\C=C(/N2CCC[C@H]2C(O)=O)c3ccccc3

Name:

1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline

ZINC:

ZINC000584904908

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).