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BioLiP

PDB CCD ID: 720
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N3 O2
InChI: InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey: OTDGPKRCQXSTPV-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCn1cnc(C[C@H](CCCN)C(O)=O)c1
ACDLabs 10.04O=C(O)C(Cc1ncn(c1)CCC)CCCN
OpenEye OEToolkits 1.5.0CCCn1cc(nc1)CC(CCCN)C(=O)O
OpenEye OEToolkits 1.5.0CCCn1cc(nc1)C[C@H](CCCN)C(=O)O
CACTVS 3.341CCCn1cnc(C[CH](CCCN)C(O)=O)c1
Name:(2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID
ChEMBL: CHEMBL398110
DrugBank: DB12099
ZINC: ZINC000001910640
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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