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BioLiP

PDB CCD ID: WRG
Number of entries in BioLiP: 2
Chemical formula: C20 H30 N6 O5
InChI: InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1
InChIKey: NXHZAKRRBAPHDQ-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O
ACDLabs 12.01O=C(NC)NC(=[N@H])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc1)C
OpenEye OEToolkits 1.7.5CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C)C(Cc1ccccc1)C(=O)O
OpenEye OEToolkits 1.7.5[H]/N=C(\NCCC[C@@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)C)/NC(=O)NC
CACTVS 3.385CNC(=O)NC(=N)NCCC[CH](NC(C)=O)C(=O)N(C)[CH](Cc1ccccc1)C(O)=O
Name:(2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid
ChEMBL: CHEMBL493316
ZINC: ZINC000024974897
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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