BioLiP

PDB

BioLiP

PDB CCD ID:

TA4

Number of entries in BioLiP:

Chemical formula:

C9 H16 N4 O2

InChI:

InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1

InChIKey:

IAMZCZOWEDXWHW-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)C[C@H](n1cc(CN)nn1)C(O)=O
ACDLabs 10.04	O=C(O)C(n1nnc(c1)CN)CC(C)C
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)O)n1cc(nn1)CN
CACTVS 3.341	CC(C)C[CH](n1cc(CN)nn1)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](C(=O)O)n1cc(nn1)CN

Name:

(S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLPENTANOIC ACID

DrugBank:

DB03244

ZINC:

ZINC000012503325

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).