BioLiP

PDB

BioLiP

PDB CCD ID:

3QX

Number of entries in BioLiP:

Chemical formula:

C14 H17 F N4 O

InChI:

InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1

InChIKey:

UPBRYBJZTWHUQK-RISCZKNCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(CCCC1Nc2c3cccn3ncc2C(=O)N)F
CACTVS 3.385	C[C]1(F)CCC[CH]1Nc2c3cccn3ncc2C(N)=O
OpenEye OEToolkits 1.7.6	C[C@@]1(CCC[C@H]1Nc2c3cccn3ncc2C(=O)N)F
ACDLabs 12.01	FC3(C)CCCC3Nc1c2cccn2ncc1C(=O)N
CACTVS 3.385	C[C@]1(F)CCC[C@H]1Nc2c3cccn3ncc2C(N)=O

Name:

4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide

ChEMBL:

CHEMBL3359927

ZINC:

ZINC000203810743

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).