BioLiP

PDB

BioLiP

PDB CCD ID:

704

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl F N6 O

InChI:

InChI=1S/C16H16ClFN6O/c1-8(16(25)24(2)3)22-15-12(18)7-21-14(23-15)11-6-20-13-10(11)4-9(17)5-19-13/h4-8H,1-3H3,(H,19,20)(H,21,22,23)/t8-/m0/s1

InChIKey:

RYLYZVYXGULJRD-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C(=O)N(C)C)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
ACDLabs 12.01	O=C(N(C)C)C(Nc1nc(ncc1F)c3c2cc(Cl)cnc2nc3)C
OpenEye OEToolkits 1.7.6	C[C@@H](C(=O)N(C)C)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
CACTVS 3.385	C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C
CACTVS 3.385	C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C

Name:

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

ChEMBL:

CHEMBL3317969

ZINC:

ZINC000098208558

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).