BioLiP

PDB

BioLiP

PDB CCD ID:

RHY

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O2

InChI:

InChI=1S/C12H15N3O2/c1-7(16)15-4-8-2-10-11-9(13-6-14-11)3-12(8,5-15)17-10/h6,8,10H,2-5H2,1H3,(H,13,14)/t8-,10-,12+/m0/s1

InChIKey:

FORSPVAMISDLIE-PTOFAABTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
ACDLabs 12.01	C321Cc4c(C(CC1CN(C2)C(C)=O)O3)ncn4
OpenEye OEToolkits 2.0.6	CC(=O)N1CC2CC3c4c([nH]cn4)CC2(C1)O3
OpenEye OEToolkits 2.0.6	CC(=O)N1C[C@@H]2C[C@H]3c4c([nH]cn4)C[C@]2(C1)O3
CACTVS 3.385	CC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4[nH]cnc34

Name:

1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-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).