BioLiP

PDB

BioLiP

PDB CCD ID:

A1EIU

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O5

InChI:

InChI=1S/C15H20N2O5/c1-9-6-13(19)14(20)7-12(18)10(9)8-17-5-3-2-4-11(16)15(21)22/h6-8,11,18H,2-5,16H2,1H3,(H,19,20)(H,21,22)/b17-8+/t11-/m0/s1

InChIKey:

GPCHWQNURJCMBV-CPWFCVNUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CC(=O)C(=CC(=C1/C=N/CCCC[C@@H](C(=O)O)N)O)O
OpenEye OEToolkits 2.0.7	CC1=CC(=O)C(=CC(=C1C=NCCCCC(C(=O)O)N)O)O
CACTVS 3.385	CC1=CC(=O)C(=CC(=C1C=NCCCC[CH](N)C(O)=O)O)O
CACTVS 3.385	CC1=CC(=O)C(=CC(=C1C=NCCCC[C@H](N)C(O)=O)O)O

Name:

(2~{S})-2-azanyl-6-[(~{E})-[7-methyl-2,4-bis(oxidanyl)-5-oxidanylidene-cyclohepta-1,3,6-trien-1-yl]methylideneamino]hexanoic 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).