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BioLiP

PDB CCD ID: D5W
Number of entries in BioLiP: 1
Chemical formula: C22 H28 Cl2 N6 O2
InChI: InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11-/t13-,19-,20-/m0/s1
InChIKey: XBUAFLLXSYLZPV-BFFNQEOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C\c1nccc(n1)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cc(cc(c2)Cl)Cl)N(C)C
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2
OpenEye OEToolkits 2.0.6CCC(C)C(C(=O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl)Cl)N(C)C
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@@H](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2
Name:(2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide
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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