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BioLiP

PDB CCD ID: Y2K
Number of entries in BioLiP: 4
Chemical formula: C23 H24 Cl F4 N7 O4
InChI: InChI=1S/C23H24ClF4N7O4/c1-31-8-11-2-4-13-16(6-11)35(22(38)39-10-23(26,27)28)17(9-32-21(29)30)18(13)34-20(37)19(36)33-12-3-5-14(24)15(25)7-12/h2-7,17-18,31H,8-10H2,1H3,(H,33,36)(H,34,37)(H4,29,30,32)/t17-,18+/m1/s1
InChIKey: ZQTHNGZNKSRWJH-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCC(F)(F)F
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl
CACTVS 3.385CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCC(F)(F)F)CNC
Name:2,2,2-trifluoroethyl (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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