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BioLiP

PDB CCD ID: 310
Number of entries in BioLiP: 1
Chemical formula: C27 H23 Cl N4 O3
InChI: InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
InChIKey: MIEKBLPHNQZVQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2Cl)c3ccc(cc3)Oc4ccc(cc4)C(=O)C
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccccc2Cl)c3ccc(cc3)Oc4ccc(cc4)C(=O)C
CACTVS 3.341CC(=O)c1ccc(Oc2ccc(cc2)c3ccc(n3CC(=O)NC(N)=N)c4ccccc4Cl)cc1
ACDLabs 10.04O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1Cl)c4ccc(Oc3ccc(C(=O)C)cc3)cc4
Name:N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
ChEMBL: CHEMBL253237
ZINC: ZINC000014962112
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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