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BioLiP

PDB CCD ID: Y1T
Number of entries in BioLiP: 4
Chemical formula: C28 H24 Cl F6 N7 O4
InChI: InChI=1S/C28H24ClF6N7O4/c1-38-8-11-2-4-13-17(6-11)42(28(45)46-10-14-19(31)21(33)23(35)22(34)20(14)32)18(9-39-27(36)37)24(13)41-26(44)25(43)40-12-3-5-15(29)16(30)7-12/h2-7,18,24,38H,8-10H2,1H3,(H,40,43)(H,41,44)(H4,36,37,39)/t18-,24+/m1/s1
InChIKey: ZLEHMUPVIABTKG-KOSHJBKYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCc4c(F)c(F)c(F)c(F)c4F)c2c1
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCc4c(c(c(c(c4F)F)F)F)F
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCc1c(F)c(F)c(F)c(F)c1F)CNC
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3c(c(c(c(c3F)F)F)F)F)CNC)NC(=O)C(=O)Nc4ccc(c(c4)F)Cl
CACTVS 3.385CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCc4c(F)c(F)c(F)c(F)c4F)c2c1
Name:(pentafluorophenyl)methyl (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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