BioLiP

PDB

BioLiP

PDB CCD ID:

JZC

Number of entries in BioLiP:

Chemical formula:

C24 H30 N2 O6

InChI:

InChI=1S/C24H30N2O6/c27-20-15-18-14-19(25-32-17-22(29)26-11-7-5-8-12-26)10-6-3-1-2-4-9-13-31-24(30)23(18)21(28)16-20/h2,4,6,10,15-16,27-28H,1,3,5,7-9,11-14,17H2/b4-2+,10-6+,25-19-

InChIKey:

NHVOTZLAUSUFLW-LUHBRQSQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1c(cc(c2c1CC(=NOCC(=O)N3CCCCC3)C=CCCC=CCCOC2=O)O)O
CACTVS 3.352	Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1)=N/OCC(=O)N3CCCCC3
OpenEye OEToolkits 1.7.0	c1c(cc(c2c1C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCOC2=O)O)O
CACTVS 3.352	Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc2c1)=NOCC(=O)N3CCCCC3
ACDLabs 11.02	O=C2OCCC=CCCC=C\C(=N\OCC(=O)N1CCCCC1)Cc3cc(O)cc(O)c23

Name:

(5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]

ChEMBL:

CHEMBL564698

ZINC:

ZINC000043121571

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).