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BioLiP

PDB CCD ID: 59N
Number of entries in BioLiP: 2
Chemical formula: C27 H30 Cl N7 O
InChI: InChI=1S/C27H30ClN7O/c1-3-31-27-32-13-19-10-22(21-9-6-18(11-23(21)28)24-14-30-12-16(2)33-24)26(36)35(25(19)34-27)15-17-4-7-20(29)8-5-17/h6,9-14,17,20H,3-5,7-8,15,29H2,1-2H3,(H,31,32,34)/t17-,20-
InChIKey: PJYRMGKJLXENCU-IRJFHVNHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(c4nc3N(C(=O)C(c1ccc(cc1Cl)c2nc(cnc2)C)=Cc3cn4)CC5CCC(N)CC5)CC
CACTVS 3.385CCNc1ncc2C=C(C(=O)N(C[CH]3CC[CH](N)CC3)c2n1)c4ccc(cc4Cl)c5cncc(C)n5
CACTVS 3.385CCNc1ncc2C=C(C(=O)N(C[C@H]3CC[C@H](N)CC3)c2n1)c4ccc(cc4Cl)c5cncc(C)n5
OpenEye OEToolkits 1.9.2CCNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)c4cncc(n4)C)CC5CCC(CC5)N
Name:8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL: CHEMBL3770909
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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