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BioLiP

PDB CCD ID: LIC
Number of entries in BioLiP: 1
Chemical formula: C24 H28 Cl N5 O3
InChI: InChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1
InChIKey: ZHBOBAJCKHPQBT-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl
CACTVS 3.341COc1ccc(cc1)N(C(=O)NCc2ccccc2Cl)c3ccnc(N[CH](C)C(C)(C)O)n3
ACDLabs 10.04Clc1ccccc1CNC(=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)NCc3ccccc3Cl
CACTVS 3.341COc1ccc(cc1)N(C(=O)NCc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3
Name:3-(2-CHLOROBENZYL)-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: CHEMBL208963
ZINC: ZINC000013985996
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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