BioLiP

PDB

BioLiP

PDB CCD ID:

TQS

Number of entries in BioLiP:

Chemical formula:

C12 H17 N3 O2

InChI:

InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1

InChIKey:

ORUIQGBPSJFGIC-MDSNHJATSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C
OpenEye OEToolkits 2.0.7	Cc1c2c(on1)[C@H]3C[C@H]4CNC[C@]4([C@@H]2O)N3C
OpenEye OEToolkits 2.0.7	Cc1c2c(on1)C3CC4CNCC4(C2O)N3C
CACTVS 3.385	CN1[C@@H]2C[C@H]3CNC[C@]13[C@H](O)c4c(C)noc24
CACTVS 3.385	CN1[CH]2C[CH]3CNC[C]13[CH](O)c4c(C)noc24

Name:

(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

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).