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BioLiP

PDB CCD ID: 3FS
Number of entries in BioLiP: 1
Chemical formula: C16 H20 Cl2 N4 O4
InChI: InChI=1S/C16H20Cl2N4O4/c1-9(23)15(16(26)21-8-14(25)20-3-2-19)22-13(24)6-10-4-11(17)7-12(18)5-10/h2,4-5,7,9,15,19,23H,3,6,8H2,1H3,(H,20,25)(H,21,26)(H,22,24)/b19-2-/t9-,15+/m1/s1
InChIKey: MDMRSQQSLSAMBM-QMIWAGOPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C\CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)Cc1cc(cc(c1)Cl)Cl
CACTVS 3.385C[CH](O)[CH](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N
OpenEye OEToolkits 1.7.6CC(C(C(=O)NCC(=O)NCC=N)NC(=O)Cc1cc(cc(c1)Cl)Cl)O
ACDLabs 12.01Clc1cc(cc(Cl)c1)CC(=O)NC(C(=O)NCC(=O)NCC=[N@H])C(O)C
CACTVS 3.385C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N
Name:N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide
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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