BioLiP

PDB

BioLiP

PDB CCD ID:

A1EDS

Number of entries in BioLiP:

Chemical formula:

C26 H28 Cl F N4 O2

InChI:

InChI=1S/C26H28ClFN4O2/c1-2-34-17-22-13-24-23(16-30(22)14-19-4-3-5-21(28)12-19)25(33)32(26-29-10-11-31(24)26)15-18-6-8-20(27)9-7-18/h3-9,12,22H,2,10-11,13-17H2,1H3/t22-/m1/s1

InChIKey:

VCPJLNSMEZPNKY-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOCC1CC2=C(CN1Cc3cccc(c3)F)C(=O)N(C4=NCCN24)Cc5ccc(cc5)Cl
OpenEye OEToolkits 2.0.7	CCOC[C@H]1CC2=C(CN1Cc3cccc(c3)F)C(=O)N(C4=NCCN24)Cc5ccc(cc5)Cl
CACTVS 3.385	CCOC[CH]1CC2=C(CN1Cc3cccc(F)c3)C(=O)N(Cc4ccc(Cl)cc4)C5=NCCN25
CACTVS 3.385	CCOC[C@H]1CC2=C(CN1Cc3cccc(F)c3)C(=O)N(Cc4ccc(Cl)cc4)C5=NCCN25

Name:

(12~{R})-7-[(4-chlorophenyl)methyl]-12-(ethoxymethyl)-11-[(3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-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).