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BioLiP

PDB CCD ID: Y2O
Number of entries in BioLiP: 4
Chemical formula: C28 H29 Cl F N7 O4
InChI: InChI=1S/C28H29ClFN7O4/c1-33-13-17-7-9-19-22(11-17)37(28(40)41-15-16-5-3-2-4-6-16)23(14-34-27(31)32)24(19)36-26(39)25(38)35-18-8-10-20(29)21(30)12-18/h2-12,23-24,33H,13-15H2,1H3,(H,35,38)(H,36,39)(H4,31,32,34)/t23-,24+/m1/s1
InChIKey: JMHDRQIIOQZAQE-RPWUZVMVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCc4ccccc4
CACTVS 3.385CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCc1ccccc1)CNC
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3ccccc3)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)OCc4ccccc4)c2c1
Name:benzyl (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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