BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6D

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl F3 N5 O

InChI:

InChI=1S/C20H19ClF3N5O/c1-28-17(13-9-26-29(12-5-6-12)18(30)16(13)27-28)19(25,10-2-3-10)11-4-7-14(15(21)8-11)20(22,23)24/h4,7-10,12H,2-3,5-6,25H2,1H3/t19-/m1/s1

InChIKey:

GKWZJBVGUPPWRO-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc2C(=O)N(N=Cc2c1[C](N)(C3CC3)c4ccc(c(Cl)c4)C(F)(F)F)C5CC5
CACTVS 3.385	Cn1nc2C(=O)N(N=Cc2c1[C@@](N)(C3CC3)c4ccc(c(Cl)c4)C(F)(F)F)C5CC5
ACDLabs 14.52	FC(F)(F)c1ccc(cc1Cl)C(N)(c1n(C)nc2C(=O)N(N=Cc12)C1CC1)C1CC1
OpenEye OEToolkits 2.0.7	Cn1c(c2c(n1)C(=O)N(N=C2)C3CC3)[C@](c4ccc(c(c4)Cl)C(F)(F)F)(C5CC5)N
OpenEye OEToolkits 2.0.7	Cn1c(c2c(n1)C(=O)N(N=C2)C3CC3)C(c4ccc(c(c4)Cl)C(F)(F)F)(C5CC5)N

Name:

3-[(R)-amino[3-chloro-4-(trifluoromethyl)phenyl](cyclopropyl)methyl]-6-cyclopropyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-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).