BioLiP

PDB

BioLiP

PDB CCD ID:

ZGV

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O5

InChI:

InChI=1S/C18H22N2O5/c1-3-15(21)6-4-5-13(2)7-9-16(22)19-17(23)10-8-14-11-12-20(14)18(24)25/h4-11,15,21H,3,12H2,1-2H3,(H,24,25)(H,19,22,23)/b6-4+,9-7+,10-8+,13-5+/t15-/m0/s1

InChIKey:

SEMHODIMVPKJPJ-ATTYUXRXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@@H](/C=C/C=C(\C)/C=C/C(=O)NC(=O)/C=C/C1=CCN1C(=O)O)O
CACTVS 3.385	CC[CH](O)C=CC=C(C)C=CC(=O)NC(=O)C=CC1=CCN1C(O)=O
ACDLabs 12.01	OC(=O)N1CC=C1/C=C/C(=O)NC(=O)/C=CC(\C)=C\C=C\C(O)CC
CACTVS 3.385	CC[C@H](O)\C=C\C=C(C)\C=C\C(=O)NC(=O)\C=C\C1=CCN1C(O)=O
OpenEye OEToolkits 2.0.7	CCC(C=CC=C(C)C=CC(=O)NC(=O)C=CC1=CCN1C(=O)O)O

Name:

4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid

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).