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BioLiP

PDB CCD ID: 0H8
Number of entries in BioLiP: 1
Chemical formula: C19 H35 N4 O8 P
InChI: InChI=1S/C19H35N4O8P/c1-12(2)17(21-14(24)8-9-16(25)26)19(28)23-11-5-6-13(23)18(27)22-15(32(29,30)31)7-3-4-10-20/h12-13,15,17H,3-11,20H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)(H2,29,30,31)/t13-,15+,17-/m0/s1
InChIKey: POVVCGMAFFRCCC-LXZKKBNFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)[P](O)(O)=O
ACDLabs 12.01O=C(NC(CCCCN)P(=O)(O)O)C1N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC1
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)P(=O)(O)O)NC(=O)CCC(=O)O
OpenEye OEToolkits 1.7.0CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)P(=O)(O)O)NC(=O)CCC(=O)O
CACTVS 3.370CC(C)[CH](NC(=O)CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](CCCCN)[P](O)(O)=O
Name:N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide
ZINC: ZINC000031976560
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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