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BioLiP

PDB CCD ID: ORK
Number of entries in BioLiP: 1
Chemical formula: C25 H34 N3 O7 P
InChI: InChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)/t18-,21-,22-/m0/s1
InChIKey: PREBTZMCCRSQJI-NYVOZVTQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)([C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(C)C(=O)O)NP(=O)(C(Cc1ccccc1)NC(=O)OCc2ccccc2)O
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O
Name:(2~{S})-2-[[(2~{S})-4-methyl-2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]pentanoyl]amino]propanoic acid
ZINC: ZINC000029337388
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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