BioLiP

PDB

BioLiP

PDB CCD ID:

A1C6Z

Number of entries in BioLiP:

Chemical formula:

C23 H18 Cl F4 N5 O4

InChI:

InChI=1S/C23H18ClF4N5O4/c24-13-6-7-14-17(18(13)25)22(37-21(35)31-14)8-3-9-32(11-22)20(34)12-10-30-33(19(12)29)15-4-1-2-5-16(15)36-23(26,27)28/h1-2,4-7,10H,3,8-9,11,29H2,(H,31,35)/t22-/m0/s1

InChIKey:

ASIKISGLYLZZMX-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1n(ncc1C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5OC(F)(F)F
ACDLabs 14.52	FC(F)(F)Oc1ccccc1n1ncc(c1N)C(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)n2c(c(cn2)C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N)OC(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)n2c(c(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N)OC(F)(F)F
CACTVS 3.385	Nc1n(ncc1C(=O)N2CCC[C]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5OC(F)(F)F

Name:

(3'R)-1'-{(1P)-5-amino-1-[2-(trifluoromethoxy)phenyl]-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).