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BioLiP

PDB CCD ID: 519
Number of entries in BioLiP: 1
Chemical formula: C20 H30 N6 O2
InChI: InChI=1S/C20H30N6O2/c1-12(2)22-20(28)24-16-8-6-15(7-9-16)23-19-21-11-14-5-10-17(27)26(13(3)4)18(14)25-19/h5,10-13,15-16H,6-9H2,1-4H3,(H,21,23,25)(H2,22,24,28)/t15-,16-
InChIKey: FJVVBMGXZMJPOI-WKILWMFISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)N[CH]1CC[CH](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2
CACTVS 3.385CC(C)NC(=O)N[C@@H]1CC[C@H](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2
ACDLabs 12.01CC(C)NC(=O)NC1CCC(CC1)Nc2nc3c(cn2)C=CC(=O)N3C(C)C
OpenEye OEToolkits 1.9.2CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C(C)C
Name:1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea
ChEMBL: CHEMBL3577868
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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