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BioLiP Library

PDB CCD ID: L1G
Number of entries in BioLiP: 2
Chemical formula: C33 H39 N9 O2
InChI: InChI=1S/C33H39N9O2/c1-39-14-16-41(17-15-39)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(38-42)22-8-13-25(28(19-22)44-3)37-33(43)27-18-21-6-4-5-7-26(21)40(27)2/h4-8,13,18-20,23-24H,9-12,14-17H2,1-3H3,(H,37,43)(H2,34,35,36)/t23-,24-
InChIKey: STVKLDUINKMZFE-RQNOJGIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCC(CC6)N7CCN(CC7)C)N
CACTVS 3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([CH]5CC[CH](CC5)N6CCN(C)CC6)c7ncnc(N)c47
ACDLabs 10.04O=C(c2cc1ccccc1n2C)Nc3ccc(cc3OC)c5nn(c4ncnc(N)c45)C7CCC(N6CCN(CC6)C)CC7
CACTVS 3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([C@H]5CC[C@@H](CC5)N6CCN(C)CC6)c7ncnc(N)c47
Name:N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
ChEMBL: CHEMBL314627
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)(download the PDF file).
  • 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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