BioLiP

PDB

BioLiP

PDB CCD ID:

RH7

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O3

InChI:

InChI=1S/C13H15N3O3/c1-18-12(17)16-6-8-4-10-11-9(14-2-3-15-11)5-13(8,7-16)19-10/h2-3,8,10H,4-7H2,1H3/t8-,10-,13+/m0/s1

InChIKey:

CTKPJJRUGQCIDS-GMOODISLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)N1CC2CC3c4c(nccn4)CC2(C1)O3
OpenEye OEToolkits 2.0.6	COC(=O)N1C[C@@H]2C[C@H]3c4c(nccn4)C[C@]2(C1)O3
CACTVS 3.385	COC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4nccnc34
CACTVS 3.385	COC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4nccnc34
ACDLabs 12.01	c41nccnc1C3CC2CN(C(OC)=O)CC2(O3)C4

Name:

methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate

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).