BioLiP

PDB

BioLiP

PDB CCD ID:

L9O

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O

InChI:

InChI=1S/C14H18N2O/c1-10-4-8-15-9-12(10)16-13(17)11-3-7-14(11)5-2-6-14/h4,8-9,11H,2-3,5-7H2,1H3,(H,16,17)/t11-/m1/s1

InChIKey:

XFQCOLJIUXXMKV-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccncc1NC(=O)[CH]2CCC23CCC3
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C2CCC23CCC3
ACDLabs 12.01	O=C(Nc1cnccc1C)C1CCC21CCC2
CACTVS 3.385 OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)[C@H]2CCC23CCC3

Name:

(1S)-N-(4-methylpyridin-3-yl)spiro[3.3]heptane-1-carboxamide

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).