BioLiP

PDB

BioLiP

PDB CCD ID:

PLW

Number of entries in BioLiP:

Chemical formula:

C10 H18 N4 O2

InChI:

InChI=1S/C10H18N4O2/c1-4-6(2)9(11)8-5-12-13-14(8)7(3)10(15)16/h5-7,9H,4,11H2,1-3H3,(H,15,16)/t6-,7-,9-/m0/s1

InChIKey:

DLMMPFLEEKGBCE-ZKWXMUAHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCC(C)C(c1cnnn1C(C)C(=O)O)N
CACTVS 3.385	CC[C@H](C)[C@H](N)c1cnnn1[C@@H](C)C(O)=O
OpenEye OEToolkits 1.9.2	CC[C@H](C)[C@@H](c1cnnn1[C@@H](C)C(=O)O)N
ACDLabs 12.01	O=C(O)C(n1nncc1C(N)C(C)CC)C
CACTVS 3.385	CC[CH](C)[CH](N)c1cnnn1[CH](C)C(O)=O

Name:

(2S)-2-[5-(1S,2S)-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID

ZINC:

ZINC000098209309

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).