BioLiP

PDB

BioLiP

PDB CCD ID:

9ZG

Number of entries in BioLiP:

Chemical formula:

C20 H26 N4 O3

InChI:

InChI=1S/C20H26N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-15,21H2,1-2H3,(H,22,26)/t18-/m0/s1

InChIKey:

OUWJIALCFGQZPQ-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CN)N(C)C(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN(CN)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7	CN(CN)N(C)C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2

Name:

(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-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).