BioLiP

PDB

BioLiP

PDB CCD ID:

DP9

Number of entries in BioLiP:

Chemical formula:

C11 H22 N8 O4

InChI:

InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1

InChIKey:

IUFRDGFKAVLPFZ-CSMHCCOUSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N[CH]1CN[CH](C1)C(N)=O
CACTVS 3.341	N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O
OpenEye OEToolkits 1.5.0	C1C(CNC1C(=O)N)NC(=O)C(CCCNC(=N)N[N+](=O)[O-])N
OpenEye OEToolkits 1.5.0	C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N
ACDLabs 10.04	O=C(NC1CC(C(=O)N)NC1)C(N)CCCNC(=[N@H])N[N+]([O-])=O

Name:

L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE

ChEMBL:

CHEMBL228077

DrugBank:

DB02077

ZINC:

ZINC000013531446

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).