BioLiP

PDB

BioLiP

PDB CCD ID:

ORW

Number of entries in BioLiP:

Chemical formula:

C17 H27 N5 O2

InChI:

InChI=1S/C17H27N5O2/c1-13(2)10-15(16(23)22(4)21(3)12-18)20-17(24)19-11-14-8-6-5-7-9-14/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,19,20,24)/b18-12-/t15-/m0/s1

InChIKey:

DZXGVGCCLHWTMQ-BRYHAGSVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C\N(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1
CACTVS 3.385	CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C=N
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)N(C)N(C)C=N)NC(=O)NCc1ccccc1
CACTVS 3.385	CC(C)C[CH](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C=N

Name:

1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea

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).