BioLiP

PDB

BioLiP

PDB CCD ID:

FA4

Number of entries in BioLiP:

Chemical formula:

C24 H42 N6 O3

InChI:

InChI=1S/C24H42N6O3/c25-17-11-10-15-21(23(32)30-33)29-22(31)16-7-5-3-1-2-4-6-12-19-13-8-9-14-20(19)18-28-24(26)27/h8-9,13-14,21,33H,1-7,10-12,15-18,25H2,(H,29,31)(H,30,32)(H4,26,27,28)/t21-/m1/s1

InChIKey:

DPKFTMHWVJEOMW-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NCCCC[CH](NC(=O)CCCCCCCCCc1ccccc1CNC(N)=N)C(=O)NO
OpenEye OEToolkits 1.5.0	[H]N=C(N)NCc1ccccc1CCCCCCCCCC(=O)NC(CCCCN)C(=O)NO
CACTVS 3.341	NCCCC[C@@H](NC(=O)CCCCCCCCCc1ccccc1CNC(N)=N)C(=O)NO
ACDLabs 10.04	O=C(NO)C(NC(=O)CCCCCCCCCc1ccccc1CNC(=[N@H])N)CCCCN
OpenEye OEToolkits 1.5.0	[H]/N=C(/N)\NCc1ccccc1CCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)NO

Name:

SM-25453;
(2-(9-((R)-1-(HYDROXYCARBAMOYL)-5-AMINOPENTYLCARBAMOYL)NONYL)BENZYL)GUANIDINE;
GUANIDINOMETHYLBENZIL D-LYSINE HYDROXAMATE

ZINC:

ZINC000003821563

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).