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BioLiP

PDB CCD ID: 4CS
Number of entries in BioLiP: 10
Chemical formula: C6 H10 N2 O2
InChI: InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKey: WQXNXVUDBPYKBA-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=N[C@@H](CCN1)C(=O)O
CACTVS 3.341CC1=N[C@@H](CCN1)C(O)=O
OpenEye OEToolkits 1.5.0CC1=NC(CCN1)C(=O)O
CACTVS 3.341CC1=N[CH](CCN1)C(O)=O
ACDLabs 10.04O=C(O)C1N=C(NCC1)C
Name:(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
ECTOINE
ChEMBL: CHEMBL1230264
ZINC: ZINC000001612568
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)(download the PDF file).
  • 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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