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BioLiP

PDB CCD ID: 2F0
Number of entries in BioLiP: 16
Chemical formula: C19 H21 Cl N4 O3
InChI: InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
InChIKey: NRJRCKIOCQMNMC-BHGWPJFGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=O
ACDLabs 12.01O=C(c1cc(ccc1Cl)NC(=O)NC(c2cccc(\C(=N\O)C)c2)(C)C)N
OpenEye OEToolkits 1.7.6CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl
OpenEye OEToolkits 1.7.6C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl
CACTVS 3.385CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=O
Name:2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide;
P32
ChEMBL: CHEMBL2178617
ZINC: ZINC000095574658
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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