BioLiP

PDB

BioLiP

PDB CCD ID:

A1BDF

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3

InChI:

InChI=1S/C9H11N3/c1-2-8-7-4-10-5-11-9(7)3-6(1)12-8/h4-6,8,12H,1-3H2

InChIKey:

OTYQMHKAYHPBDY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c2c(ncn1)CC3CCC2N3
CACTVS 3.385	C1C[C@H]2N[C@@H]1Cc3ncncc23
ACDLabs 14.52	c1nc2CC3CCC(N3)c2cn1
CACTVS 3.385	C1C[CH]2N[CH]1Cc3ncncc23
OpenEye OEToolkits 3.1.0.0	c1c2c(ncn1)C[C@@H]3CC[C@H]2N3

Name:

(5R,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine

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).