BioLiP

PDB

BioLiP

PDB CCD ID:

WFY

Number of entries in BioLiP:

Chemical formula:

C15 H18 Cl F N4 O

InChI:

InChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1

InChIKey:

HDYFVAJZXGMYBL-VFZGTOFNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)C(C)C3(CCNC3)F
CACTVS 3.385	C[CH](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[C]3(F)CCNC3
ACDLabs 12.01	Clc1cc(C(=O)N)nc2c1c(C)cn2C(C)C3(CNCC3)F
OpenEye OEToolkits 2.0.7	Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)[C@@H](C)[C@@]3(CCNC3)F
CACTVS 3.385	C[C@H](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[C@]3(F)CCNC3

Name:

4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

ChEMBL:

CHEMBL4778578

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).