BioLiP

PDB

BioLiP

PDB CCD ID:

TXH

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O4

InChI:

InChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)20-14(15(23)21-19-10-22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,19,22)(H,20,24)(H,21,23)/t14-/m0/s1

InChIKey:

ARBMGSFDBJHXLA-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)OC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)NNC=O
CACTVS 3.385	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC=O
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NNC=O
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NNC=O

Name:

~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate

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).