BioLiP

PDB

BioLiP

PDB CCD ID:

RJ4

Number of entries in BioLiP:

Chemical formula:

C11 H13 N3 O2

InChI:

InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1

InChIKey:

XRNLVBAEYBLIIG-ZOFUNIGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc34
OpenEye OEToolkits 2.0.6	c1[nH]c2c(n1)[C@H]3C[C@@H]4CN(C[C@]4(C2)O3)C=O
OpenEye OEToolkits 2.0.6	c1[nH]c2c(n1)C3CC4CN(CC4(C2)O3)C=O
CACTVS 3.385	O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34

Name:

(4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde

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).