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BioLiP

PDB CCD ID: RZD
Number of entries in BioLiP: 1
Chemical formula: C20 H29 N4 O6 P
InChI: InChI=1S/C20H29N4O6P/c1-14(25)23-16(13-30-31(27,28)29)12-24-10-4-7-19(24)20(26)21-9-8-15-11-22-18-6-3-2-5-17(15)18/h2-3,5-6,11,16,19,22H,4,7-10,12-13H2,1H3,(H,21,26)(H,23,25)(H2,27,28,29)/t16-,19+/m1/s1
InChIKey: FDBFLFSQEGXOJR-APWZRJJASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NC(CN1CCCC1C(=O)NCCc2c[nH]c3c2cccc3)COP(=O)(O)O
CACTVS 3.370CC(=O)N[C@@H](CO[P](O)(O)=O)CN1CCC[C@H]1C(=O)NCCc2c[nH]c3ccccc23
OpenEye OEToolkits 1.7.0CC(=O)N[C@H](C[N@@]1CCC[C@H]1C(=O)NCCc2c[nH]c3c2cccc3)COP(=O)(O)O
CACTVS 3.370CC(=O)N[CH](CO[P](O)(O)=O)CN1CCC[CH]1C(=O)NCCc2c[nH]c3ccccc23
ACDLabs 12.01O=P(O)(O)OCC(NC(=O)C)CN3C(C(=O)NCCc2c1ccccc1nc2)CCC3
Name:(2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate
ZINC: ZINC000098209382
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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