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BioLiP Library

PDB CCD ID: A1H1J
Number of entries in BioLiP: 1
Chemical formula: C26 H26 Cl F N4 O3
InChI: InChI=1S/C26H26ClFN4O3/c1-31(32(18-29)16-21-13-8-14-22(27)24(21)28)25(33)23(15-19-9-4-2-5-10-19)30-26(34)35-17-20-11-6-3-7-12-20/h2-14,18,23,29H,15-17H2,1H3,(H,30,34)/b29-18-/t23-/m0/s1
InChIKey: BOZJGVNWUGIXOM-FVEJEDPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.385CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7CN(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2)N(Cc3cccc(c3F)Cl)C=N
OpenEye OEToolkits 2.0.7[H]/N=C\N(Cc1cccc(c1F)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
Name:(phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
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)(download the PDF file).
  • 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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