BioLiP

PDB

BioLiP

PDB CCD ID:

I19

Number of entries in BioLiP:

Chemical formula:

C24 H30 F N7 O

InChI:

InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1

InChIKey:

BACSZMCLZIDTIO-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F
ACDLabs 10.04	O=C(N1CCC(N(C)C)C1)c2ccc(cc2)Nc3ncc(F)c(n3)c4cnc(n4C(C)C)C
OpenEye OEToolkits 1.5.0	Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CCC(C4)N(C)C)F
CACTVS 3.341	CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[CH](C4)N(C)C)ncc2F
OpenEye OEToolkits 1.5.0	Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)F

Name:

N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

ChEMBL:

CHEMBL460102

DrugBank:

DB07936

ZINC:

ZINC000035261946

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).