BioLiP

PDB

BioLiP

PDB CCD ID:

A1H1J

Number of entries in BioLiP:

Chemical formula:

C26 H26 Cl F N4 O3

InChI:

InChI=1S/C26H26ClFN4O3/c1-31(32(18-29)16-21-13-8-14-22(27)24(21)28)25(33)23(15-19-9-4-2-5-10-19)30-26(34)35-17-20-11-6-3-7-12-20/h2-14,18,23,29H,15-17H2,1H3,(H,30,34)/b29-18-/t23-/m0/s1

InChIKey:

BOZJGVNWUGIXOM-FVEJEDPZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.385	CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7	CN(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2)N(Cc3cccc(c3F)Cl)C=N
OpenEye OEToolkits 2.0.7	[H]/N=C\N(Cc1cccc(c1F)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3

Name:

(phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)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).