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BioLiP

PDB CCD ID: Y2E
Number of entries in BioLiP: 4
Chemical formula: C24 H26 Cl F4 N7 O4
InChI: InChI=1S/C24H26ClF4N7O4/c1-32-10-12-2-4-14-17(8-12)36(23(39)40-7-6-24(27,28)29)18(11-33-22(30)31)19(14)35-21(38)20(37)34-13-3-5-15(25)16(26)9-13/h2-5,8-9,18-19,32H,6-7,10-11H2,1H3,(H,34,37)(H,35,38)(H4,30,31,33)/t18-,19+/m1/s1
InChIKey: PUALTKTUZNGQRL-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCCC(F)(F)F)CNC
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCCC(F)(F)F
CACTVS 3.385CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1
Name:3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
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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