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BioLiP

PDB CCD ID: TVN
Number of entries in BioLiP: 1
Chemical formula: C21 H32 N5 O9 P
InChI: InChI=1S/C21H32N5O9P/c1-11(2)18(21(31)25-15(19(23)29)10-16(22)27)26-20(30)13(9-17(28)24-3)8-12-4-6-14(7-5-12)35-36(32,33)34/h4-7,11,13,15,18H,8-10H2,1-3H3,(H2,22,27)(H2,23,29)(H,24,28)(H,25,31)(H,26,30)(H2,32,33,34)/t13-,15+,18+/m1/s1
InChIKey: CCEFGGFBPGVHRR-XUWXXGDYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC
CACTVS 3.341CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(N)=O
CACTVS 3.341CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC
ACDLabs 10.04O=C(N)CC(C(=O)N)NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)C(C)C
Name:N-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-valyl-L-aspartamide
ZINC: ZINC000016052138
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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