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BioLiP

PDB CCD ID: 2X6
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N7 O
InChI: InChI=1S/C21H23N7O/c22-13-5-1-2-6-14(13)26-17-10-16-18(21(29)25-11-24-16)20(28-17)27-15-7-3-4-12-8-9-23-19(12)15/h3-4,7-11,13-14,23H,1-2,5-6,22H2,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1
InChIKey: JZLUCFJMWJDRIK-UONOGXRCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2
ACDLabs 12.01O=C1c2c(N=CN1)cc(nc2Nc4cccc3ccnc34)NC5CCCCC5N
OpenEye OEToolkits 1.7.6c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)NC5CCCCC5N)N=CNC4=O
CACTVS 3.385N[CH]1CCCC[CH]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2
OpenEye OEToolkits 1.7.6c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)N[C@@H]5CCCC[C@@H]5N)N=CNC4=O
Name:7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one
ChEMBL: CHEMBL3262356
ZINC: ZINC000098208344
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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