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BioLiP

PDB CCD ID: 3FO
Number of entries in BioLiP: 1
Chemical formula: C22 H26 Cl N5 O5 S
InChI: InChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10-/t18-,20-/m0/s1
InChIKey: RAJSHKUFRQXBIW-SUWYLCKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C\CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c2cccc(c2)Cl)NS(=O)(=O)C
ACDLabs 12.01Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)NC(C(=O)NCC(=O)NCC=[N@H])Cc2ccccc2
CACTVS 3.385C[S](=O)(=O)N[CH](C(=O)N[CH](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2
OpenEye OEToolkits 1.7.6CS(=O)(=O)NC(c1cccc(c1)Cl)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NCC=N
CACTVS 3.385C[S](=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2
Name:N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-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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