BioLiP

PDB

BioLiP

PDB CCD ID:

JVD

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O

InChI:

InChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1

InChIKey:

ONKYUGFAMPVNLE-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](C(C)C)NC(=O)c1ccc2c(c1)[nH]nn2
OpenEye OEToolkits 2.0.6	CC(C)C(C)NC(=O)c1ccc2c(c1)[nH]nn2
CACTVS 3.385	CC(C)[CH](C)NC(=O)c1ccc2nn[nH]c2c1
CACTVS 3.385	CC(C)[C@@H](C)NC(=O)c1ccc2nn[nH]c2c1
ACDLabs 12.01	c1cc2c(cc1C(NC(C)C(C)C)=O)nnn2

Name:

N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide

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).