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BioLiP

PDB CCD ID: DP3
Number of entries in BioLiP: 4
Chemical formula: C8 H21 N7 O2
InChI: InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O
CACTVS 3.341NCCNC[CH](N)CCCNC(=N)N[N+]([O-])=O
OpenEye OEToolkits 1.5.0C(CC(CNCCN)N)CNC(=N)N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0C(C[C@@H](CNCCN)N)CNC(=N)N[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(N)CNCCN
Name:N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITROGUANIDINE
ChEMBL: CHEMBL227937
DrugBank: DB02027
ZINC: ZINC000001662969
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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