BioLiP

PDB

BioLiP

PDB CCD ID:

Y8U

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl F N3 O4

InChI:

InChI=1S/C23H23ClFN3O4/c1-23(2,3)32-22(31)27-8-9-28-19(12-27)20(29)26-18-7-4-13(10-16(18)21(28)30)15-6-5-14(24)11-17(15)25/h4-7,10-11,19H,8-9,12H2,1-3H3,(H,26,29)/t19-/m1/s1

InChIKey:

BUYGMXFBMPEQNR-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)OC(=O)N1CCN2[CH](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(Cl)cc4F
ACDLabs 12.01	Clc1ccc(c(F)c1)c1ccc2NC(=O)C3CN(CCN3C(=O)c2c1)C(=O)OC(C)(C)C
CACTVS 3.385	CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(Cl)cc4F
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N1CCN2C(C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(cc4F)Cl
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(cc4F)Cl

Name:

tert-butyl (5S,8M,12aR)-8-(4-chloro-2-fluorophenyl)-6,12-dioxo-3,4,6,11,12,12a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-2(1H)-carboxylate

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).