BioLiP

PDB

BioLiP

PDB CCD ID:

A1C7M

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl F4 N5 O3

InChI:

InChI=1S/C20H20ClF4N5O3/c1-2-13(20(23,24)25)30-16(26)10(8-27-30)17(31)29-7-3-6-19(9-29)14-12(28-18(32)33-19)5-4-11(21)15(14)22/h4-5,8,13H,2-3,6-7,9,26H2,1H3,(H,28,32)/t13-,19-/m0/s1

InChIKey:

YJYGVGUKZJMLBY-DJJJIMSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(C(F)(F)F)n1c(c(cn1)C(=O)N2CCCC3(C2)c4c(ccc(c4F)Cl)NC(=O)O3)N
CACTVS 3.385	CC[C@H](n1ncc(c1N)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)C(F)(F)F
CACTVS 3.385	CC[CH](n1ncc(c1N)C(=O)N2CCC[C]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)C(F)(F)F
ACDLabs 14.52	FC(F)(F)C(CC)n1ncc(c1N)C(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
OpenEye OEToolkits 3.1.0.0	CC[C@@H](C(F)(F)F)n1c(c(cn1)C(=O)N2CCC[C@]3(C2)c4c(ccc(c4F)Cl)NC(=O)O3)N

Name:

(3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-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).