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BioLiP

PDB CCD ID: 3GA
Number of entries in BioLiP: 0
Chemical formula: C9 H18 N4 O
InChI: InChI=1S/C9H18N4O/c10-8(6-14)4-7-2-1-3-13(5-7)9(11)12/h6-8H,1-5,10H2,(H3,11,12)/t7-,8-/m0/s1
InChIKey: IRUHYIZUOLOUAT-YUMQZZPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](C[C@@H]1CCCN(C1)C(N)=N)C=O
CACTVS 3.370N[CH](C[CH]1CCCN(C1)C(N)=N)C=O
ACDLabs 12.01O=CC(N)CC1CCCN(C(=[N@H])N)C1
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/N1CCC[C@H](C1)C[C@@H](C=O)N
OpenEye OEToolkits 1.7.0C1CC(CN(C1)C(=N)N)CC(C=O)N
Name:(3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
ZINC: ZINC000098208442
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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