BioLiP

PDB

BioLiP

PDB CCD ID:

4HZ

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl F4 N6 O

InChI:

InChI=1S/C16H13ClF4N6O/c1-7(15(28)25-6-16(19,20)21)26-14-11(18)5-24-13(27-14)10-4-23-12-9(10)2-8(17)3-22-12/h2-5,7H,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27)/t7-/m0/s1

InChIKey:

JWSTVRZOAIEUAO-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(NCC(F)(F)F)=O
OpenEye OEToolkits 1.9.2	CC(C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
OpenEye OEToolkits 1.9.2	C[C@@H](C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
CACTVS 3.385	C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F
CACTVS 3.385	C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F

Name:

N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide

ZINC:

ZINC000145219205

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).