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BioLiP

PDB CCD ID: HA0
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N2 O6
InChI: InChI=1S/C24H30N2O6/c1-2-8-17(21(27)28)14-24(11-6-7-12-24)23(31)26-18(22(29)30)13-20-25-15-19(32-20)16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,2,6-8,11-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t17-,18-/m1/s1
InChIKey: SFZJKCPBOHKUKC-QZTJIDSGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCCC(CC1(CCCC1)C(=O)NC(Cc2ncc(o2)c3ccccc3)C(=O)O)C(=O)O
CACTVS 3.352CCC[CH](CC1(CCCC1)C(=O)N[CH](Cc2oc(cn2)c3ccccc3)C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2ncc(o2)c3ccccc3)C(=O)O)C(=O)O
ACDLabs 12.01O=C(O)C(CCC)CC3(C(=O)NC(C(=O)O)Cc1ncc(o1)c2ccccc2)CCCC3
CACTVS 3.352CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2oc(cn2)c3ccccc3)C(O)=O)C(O)=O
Name:HETEROARYLALANINE 5-PHENYL OXAZOLE
ZINC: ZINC000066156875
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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