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BioLiP

PDB CCD ID: LIB
Number of entries in BioLiP: 1
Chemical formula: C23 H26 Cl N5 O3
InChI: InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
InChIKey: ZWYFTKPEHRQCCW-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[CH](C)C(C)(C)O)n3
OpenEye OEToolkits 1.5.0CC(C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)Nc3ccccc3Cl
CACTVS 3.341COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3
ACDLabs 10.04Clc1ccccc1NC(=O)N(c2nc(ncc2)NC(C(O)(C)C)C)c3ccc(OC)cc3
OpenEye OEToolkits 1.5.0C[C@@H](C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)Nc3ccccc3Cl
Name:3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA;
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
ChEMBL: CHEMBL379760
DrugBank: DB08095
ZINC: ZINC000016052060
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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