BioLiP

PDB

BioLiP

PDB CCD ID:

CP1

Number of entries in BioLiP:

Chemical formula:

C11 H17 N5 O4

InChI:

InChI=1S/C11H17N5O4/c1-13-3-5-15(7-10(18)19)9(17)6-16-4-2-8(12)14-11(16)20/h2,4,13H,3,5-7H2,1H3,(H,18,19)(H2,12,14,20)

InChIKey:

SITVQMZVKMJCIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CNCCN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N
ACDLabs 10.04	O=C1N=C(C=CN1CC(=O)N(CC(=O)O)CCNC)N
OpenEye OEToolkits 1.5.0	CNCCN(CC(=O)O)C(=O)CN1C=CC(=NC1=O)N

Name:

2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE

ZINC:

ZINC000008205019

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).