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BioLiP

PDB CCD ID: 023
Number of entries in BioLiP: 6
Chemical formula: C21 H33 N3 O4
InChI: InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
InChIKey: GHVMTHKJUAOZJP-CGTJXYLNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O
CACTVS 3.352CNC(=O)[CH](NC(=O)[CH](CCCc1ccccc1)[CH](C)N(O)C=O)C(C)(C)C
ACDLabs 10.04O=C(NC)C(NC(=O)C(CCCc1ccccc1)C(N(O)C=O)C)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C(CCCc1ccccc1)C(=O)NC(C(=O)NC)C(C)(C)C)N(C=O)O
CACTVS 3.352CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
Name:N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHENYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE
ChEMBL: CHEMBL1229516
ZINC: ZINC000003820678
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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