BioLiP

PDB

BioLiP

PDB CCD ID:

FO0

Number of entries in BioLiP:

Chemical formula:

C20 H18 N6 O2

InChI:

InChI=1S/C20H18N6O2/c1-11-5-4-8-26-18(11)25-17-15(20(26)28)9-14(16(21)24-17)19(27)23-12(2)13-6-3-7-22-10-13/h3-10,12H,1-2H3,(H2,21,24)(H,23,27)/t12-/m0/s1

InChIKey:

FHRKZGQIKPGLAU-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](NC(=O)c1cc2C(=O)N3C=CC=C(C)C3=Nc2nc1N)c4cccnc4
OpenEye OEToolkits 2.0.7	CC1=CC=CN2C1=Nc3c(cc(c(n3)N)C(=O)N[C@@H](C)c4cccnc4)C2=O
CACTVS 3.385	C[CH](NC(=O)c1cc2C(=O)N3C=CC=C(C)C3=Nc2nc1N)c4cccnc4
OpenEye OEToolkits 2.0.7	CC1=CC=CN2C1=Nc3c(cc(c(n3)N)C(=O)NC(C)c4cccnc4)C2=O

Name:

6-azanyl-11-methyl-2-oxidanylidene-N-[(1S)-1-pyridin-3-ylethyl]-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

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).