BioLiP

PDB

BioLiP

PDB CCD ID:

T0F

Number of entries in BioLiP:

Chemical formula:

C24 H20 Cl F2 N5 O

InChI:

InChI=1S/C24H20ClF2N5O/c1-31-22(33)18-12-32(21-16(6-4-10-29-21)15-5-2-3-7-19(15)25)13-24(18,30-23(31)28)17-11-14(26)8-9-20(17)27/h2-11,18H,12-13H2,1H3,(H2,28,30)/t18-,24+/m0/s1

InChIKey:

FCCKGIKLSVNPII-MHECFPHRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=O)C2CN(CC2(NC1=N)c3cc(ccc3F)F)c4c(cccn4)c5ccccc5Cl
OpenEye OEToolkits 2.0.7	[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)c4ccccc4Cl)c5cc(ccc5F)F
CACTVS 3.385	CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3c4ccccc4Cl)c5cc(F)ccc5F
ACDLabs 12.01	Clc1ccccc1c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F
CACTVS 3.385	CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3c4ccccc4Cl)c5cc(F)ccc5F

Name:

(2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

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).