BioLiP

PDB

BioLiP

PDB CCD ID:

VH0

Number of entries in BioLiP:

Chemical formula:

C8 H13 N5 O2

InChI:

InChI=1S/C8H13N5O2/c9-2-5-4-13(12-11-5)6-1-7(8(14)15)10-3-6/h4,6-7,10H,1-3,9H2,(H,14,15)/t6-,7-/m0/s1

InChIKey:

JFEVBUPMGGCXQM-BQBZGAKWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1c(nnn1[C@H]2C[C@H](NC2)C(=O)O)CN
CACTVS 3.385	NCc1cn(nn1)[CH]2CN[CH](C2)C(O)=O
OpenEye OEToolkits 1.9.2	c1c(nnn1C2CC(NC2)C(=O)O)CN
ACDLabs 12.01	O=C(O)C2NCC(n1nnc(c1)CN)C2
CACTVS 3.385	NCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O

Name:

(2S,4S)-4-[4-(aminomethyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

ZINC:

ZINC000098209525

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).