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BioLiP

PDB CCD ID: 3XT
Number of entries in BioLiP: 1
Chemical formula: C16 H21 F N4 O2
InChI: InChI=1S/C16H21FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8-
InChIKey: ULJOBOHEOALILQ-LSCVHKIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC=N)F)N
OpenEye OEToolkits 1.9.2[H]/N=C\CNC(=O)C1(CCCCC1)NC(=O)c2ccc(c(c2)F)N
ACDLabs 12.01O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(N)c(F)c2
CACTVS 3.385Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC=N
Name:4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
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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