BioLiP

PDB

BioLiP

PDB CCD ID:

4AR

Number of entries in BioLiP:

Chemical formula:

C16 H25 N4 O3

InChI:

InChI=1S/C16H24N4O3/c1-10-5-3-6-11(2)14(10)15(22)23-9-13(21)12(17)7-4-8-20-16(18)19/h3,5-6,12H,4,7-9,17H2,1-2H3,(H4,18,19,20)/p+1/t12-/m0/s1

InChIKey:

KMOPGYJBSQTHQA-LBPRGKRZSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cccc(c1C(=O)OCC(=O)C(CCCNC(=[NH2+])N)N)C
ACDLabs 12.01	O=C(OCC(=O)C(N)CCCNC(=[NH2+])\N)c1c(cccc1C)C
CACTVS 3.370	Cc1cccc(C)c1C(=O)OCC(=O)[CH](N)CCCNC(N)=[NH2+]
CACTVS 3.370	Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CCCNC(N)=[NH2+]
OpenEye OEToolkits 1.7.6	Cc1cccc(c1C(=O)OCC(=O)[C@H](CCCNC(=[NH2+])N)N)C

Name:

amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxohexyl}amino)methaniminium

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).