BioLiP

PDB

BioLiP

PDB CCD ID:

DAJ

Number of entries in BioLiP:

Chemical formula:

C13 H16 N3 O2

InChI:

InChI=1S/C13H15N3O2/c1-5-8-3-7(14)4-16(8)11-9(5)13(18)10(15)6(2)12(11)17/h7H,3-4,14-15H2,1-2H3/p+1/t7-/m1/s1

InChIKey:

FHXCUQTVFUPSTK-SSDOTTSWSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)C[C@@H](C2)[NH3+]
OpenEye OEToolkits 1.5.0	Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)CC(C2)[NH3+]
CACTVS 3.341	CC1=C(N)C(=O)c2c(C)c3C[CH]([NH3+])Cn3c2C1=O
CACTVS 3.341	CC1=C(N)C(=O)c2c(C)c3C[C@@H]([NH3+])Cn3c2C1=O
ACDLabs 10.04	O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(C3)[NH3+])C

Name:

DECARBAMOYL-2,7-DIAMINOMITOSENE

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).