BioLiP

PDB

BioLiP

PDB CCD ID:

FOD

Number of entries in BioLiP:

Chemical formula:

C12 H20 N4 O3

InChI:

InChI=1S/C12H20N4O3/c13-11(12(18)19)6-1-8-7-16(15-14-8)9-2-4-10(17)5-3-9/h7,9-11,17H,1-6,13H2,(H,18,19)/t9-,10-,11-/m0/s1

InChIKey:

UMDKTMNWTHWTPL-DCAQKATOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(nnn1C2CCC(CC2)O)CC[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](CCc1cn(nn1)[C@H]2CC[C@H](O)CC2)C(O)=O
CACTVS 3.385	N[CH](CCc1cn(nn1)[CH]2CC[CH](O)CC2)C(O)=O
OpenEye OEToolkits 2.0.6	c1c(nnn1C2CCC(CC2)O)CCC(C(=O)O)N
ACDLabs 12.01	c1(nnn(c1)C2CCC(CC2)O)CCC(N)C(O)=O

Name:

(2S)-2-amino-4-[1-(trans-4-hydroxycyclohexyl)-1H-1,2,3-triazol-4-yl]butanoic acid

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).