BioLiP

PDB

BioLiP

PDB CCD ID:

C66

Number of entries in BioLiP:

Chemical formula:

C14 H24 N6 O4

InChI:

InChI=1S/C14H24N6O4/c15-5-2-1-3-10(13(22)23)20(8-6-16)12(21)9-19-7-4-11(17)18-14(19)24/h4,7,10H,1-3,5-6,8-9,15-16H2,(H,22,23)(H2,17,18,24)/t10-/m1/s1

InChIKey:

VSVRCXCSVDYVFE-SNVBAGLBSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1N=C(C=CN1CC(=O)N(C(C(=O)O)CCCCN)CCN)N
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N=C1N)CC(=O)N(CCN)[C@H](CCCCN)C(=O)O
CACTVS 3.341	NCCCC[C@@H](N(CCN)C(=O)CN1C=CC(=NC1=O)N)C(O)=O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N=C1N)CC(=O)N(CCN)C(CCCCN)C(=O)O
CACTVS 3.341	NCCCC[CH](N(CCN)C(=O)CN1C=CC(=NC1=O)N)C(O)=O

Name:

2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE

ZINC:

ZINC000033821243

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).