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BioLiP

PDB CCD ID: 157
Number of entries in BioLiP: 1
Chemical formula: C12 H22 N2 O2
InChI: InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1
InChIKey: FCDJKFJACUMSOZ-AXFHLTTASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(C(C1)O)C(CCCCC(=N)N)C=O
ACDLabs 10.04O=CC(CCCCC(=[N@H])N)C1CCCC1O
CACTVS 3.341NC(=N)CCCC[CH](C=O)[CH]1CCC[CH]1O
CACTVS 3.341NC(=N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O
OpenEye OEToolkits 1.5.0C1C[C@@H]([C@H](C1)O)[C@@H](CCCCC(=N)N)C=O
Name:6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE;
GR157368
ChEMBL: CHEMBL1229657
DrugBank: DB06861
ZINC: ZINC000015894724

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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