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BioLiP

PDB CCD ID: P7C
Number of entries in BioLiP: 1
Chemical formula: C25 H33 Cl2 N5 O3 S
InChI: InChI=1S/C25H33Cl2N5O3S/c1-25(2,3)19-15-16(22(36-19)29-24(35)28-18-8-6-7-17(26)21(18)27)23(34)32-10-9-20(33)31(13-14-32)12-11-30(4)5/h6-8,15H,9-14H2,1-5H3,(H2,28,29,35)
InChIKey: SIUIQMQVKUUQQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C
CACTVS 3.370CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C
ACDLabs 12.01O=C(Nc2sc(cc2C(=O)N1CCC(=O)N(CCN(C)C)CC1)C(C)(C)C)Nc3cccc(Cl)c3Cl
Name:1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
ChEMBL: CHEMBL1929238
ZINC: ZINC000072318122
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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