BioLiP

PDB

BioLiP

PDB CCD ID:

T66

Number of entries in BioLiP:

Chemical formula:

C15 H25 N5 O5

InChI:

InChI=1S/C15H25N5O5/c1-10-8-19(15(25)18-13(10)22)9-12(21)20(7-6-17)11(14(23)24)4-2-3-5-16/h8,11H,2-7,9,16-17H2,1H3,(H,23,24)(H,18,22,25)/t11-/m1/s1

InChIKey:

BJZZFRWPJGBSSZ-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC1=CN(CC(=O)N(CCN)[CH](CCCCN)C(O)=O)C(=O)NC1=O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)CC(=O)N(CCN)C(CCCCN)C(=O)O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)CC(=O)N(CCN)[C@H](CCCCN)C(=O)O
CACTVS 3.341	CC1=CN(CC(=O)N(CCN)[C@H](CCCCN)C(O)=O)C(=O)NC1=O
ACDLabs 10.04	O=C(N(C(C(=O)O)CCCCN)CCN)CN1C=C(C(=O)NC1=O)C

Name:

2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE

ZINC:

ZINC000033821525

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).