BioLiP

PDB

BioLiP

PDB CCD ID:

8T3

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl F N4 O

InChI:

InChI=1S/C19H18ClFN4O/c1-19(8-10-6-13(10)17(22)25-19)14-7-12(3-4-15(14)21)24-18(26)16-5-2-11(20)9-23-16/h2-5,7,9-10,13H,6,8H2,1H3,(H2,22,25)(H,24,26)/t10-,13-,19-/m0/s1

InChIKey:

MELPDVINWCDKRF-JXBWDGJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C[C@]1(C[C@@H]2C[C@@H]2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)Cl
CACTVS 3.385	C[C]1(C[CH]2C[CH]2C(=N1)N)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F
ACDLabs 12.01	Clc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C4(N=C(N)C3CC3C4)C
CACTVS 3.385	C[C@]1(C[C@@H]2C[C@@H]2C(=N1)N)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F
OpenEye OEToolkits 1.9.2	CC1(CC2CC2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)Cl

Name:

N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide;
N-[3-[(1S,3S,6S)-5-amino-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

ChEMBL:

CHEMBL2403773

ZINC:

ZINC000095920554

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).