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BioLiP

PDB CCD ID: G21
Number of entries in BioLiP: 0
Chemical formula: C20 H29 N3 O5
InChI: InChI=1S/C20H29N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,15-18H,3,9-12,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,16+,17+,18+/m0/s1
InChIKey: HFHYYLGLPNXPCS-BSDSXHPESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCN(CCc1ccccc1)C(=O)[C@@H]2O[C@H](C[C@H](N)[C@H]2NC(C)=O)C(O)=O
CACTVS 3.341CCCN(CCc1ccccc1)C(=O)[CH]2O[CH](C[CH](N)[CH]2NC(C)=O)C(O)=O
ACDLabs 10.04O=C(O)C2OC(C(=O)N(CCc1ccccc1)CCC)C(NC(=O)C)C(N)C2
OpenEye OEToolkits 1.5.0CCCN(CCc1ccccc1)C(=O)C2C(C(CC(O2)C(=O)O)N)NC(=O)C
OpenEye OEToolkits 1.5.0CCCN(CCc1ccccc1)C(=O)[C@H]2[C@@H]([C@H](CC(O2)C(=O)O)N)NC(=O)C
Name:5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
ZINC: ZINC000033821309
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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