BioLiP

PDB

BioLiP

PDB CCD ID:

8Z1

Number of entries in BioLiP:

Chemical formula:

C22 H24 F3 N5 O

InChI:

InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)/t21-/m0/s1

InChIKey:

NOKJZHRLDAOFCV-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N
CACTVS 3.385	CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N
CACTVS 3.385	CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N
ACDLabs 12.01	N#CC=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c3)N4CCCC4)C(C)C
OpenEye OEToolkits 2.0.6	Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N

Name:

(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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).