BioLiP

PDB

BioLiP

PDB CCD ID:

4H1

Number of entries in BioLiP:

Chemical formula:

C14 H22 N4 O

InChI:

InChI=1S/C14H22N4O/c15-7-10-2-1-3-11(6-10)8-17-13-5-4-12(9-18-13)14(16)19/h4-5,9-11H,1-3,6-8,15H2,(H2,16,19)(H,17,18)/t10-,11+/m0/s1

InChIKey:

UUTSJGSKPMLQOF-WDEREUQCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(cnc(c1)NCC2CCCC(C2)CN)C(N)=O
OpenEye OEToolkits 1.9.2	c1cc(ncc1C(=O)N)NC[C@@H]2CCC[C@@H](C2)CN
OpenEye OEToolkits 1.9.2	c1cc(ncc1C(=O)N)NCC2CCCC(C2)CN
CACTVS 3.385	NC[C@H]1CCC[C@@H](CNc2ccc(cn2)C(N)=O)C1
CACTVS 3.385	NC[CH]1CCC[CH](CNc2ccc(cn2)C(N)=O)C1

Name:

6-({[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}amino)pyridine-3-carboxamide

ZINC:

ZINC000311876079

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).