BioLiP

PDB

BioLiP

PDB CCD ID:

A1IH0

Number of entries in BioLiP:

Chemical formula:

C24 H24 Cl F N2 O2

InChI:

InChI=1S/C24H24ClFN2O2/c25-20-10-9-19(17-21(20)26)28-23(30)7-4-12-24(28)13-15-27(16-14-24)22(29)11-8-18-5-2-1-3-6-18/h1-3,5-6,8-11,17H,4,7,12-16H2/b11-8+

InChIKey:

QOKKDKNMZGDVHI-DHZHZOJOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C=CC(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl)CC2
CACTVS 3.385	Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)C(=O)C=Cc4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)/C=C/C(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl)CC2
CACTVS 3.385	Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)C(=O)\C=C\c4ccccc4

Name:

1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one

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).