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BioLiP

PDB CCD ID: BRR
Number of entries in BioLiP: 2
Chemical formula: C8 H15 N O4
InChI: InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1
InChIKey: NOSUUIPGNMAALM-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(CN(C=O)O)C(=O)O
CACTVS 3.341CCCC[CH](CN(O)C=O)C(O)=O
OpenEye OEToolkits 1.5.0CCCC[C@H](CN(C=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(CCCC)CN(O)C=O
CACTVS 3.341CCCC[C@H](CN(O)C=O)C(O)=O
Name:(2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID
DrugBank: DB02625
ZINC: ZINC000012502376
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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