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BioLiP

PDB CCD ID: 029
Number of entries in BioLiP: 0
Chemical formula: C9 H17 N3 O2
InChI: InChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)/t6-,7+
InChIKey: JBRMEFWJFBHUKG-KNVOCYPGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=N)NC[CH]1CC[CH](CC1)C(O)=O
OpenEye OEToolkits 1.7.0C1CC(CCC1CNC(=N)N)C(=O)O
CACTVS 3.370NC(=N)NC[C@@H]1CC[C@@H](CC1)C(O)=O
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/NCC1CCC(CC1)C(=O)O
ACDLabs 12.01O=C(O)C1CCC(CNC(=[N@H])N)CC1
Name:cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
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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