SEQ2FUN

BioLiP

PDB CCD ID: L2G
Number of entries in BioLiP: 2
Chemical formula: C34 H39 N9 O3
InChI: InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
InChIKey: ZMNWFTYYYCSSTF-SOAUALDESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([CH]5CC[CH](CC5)N6CCN(CC6)C(C)=O)c7ncnc(N)c47
ACDLabs 10.04O=C(c2cc1ccccc1n2C)Nc3ccc(cc3OC)c5nn(c4ncnc(N)c45)C7CCC(N6CCN(C(=O)C)CC6)CC7
OpenEye OEToolkits 1.5.0CC(=O)N1CCN(CC1)C2CCC(CC2)n3c4c(c(n3)c5ccc(c(c5)OC)NC(=O)c6cc7ccccc7n6C)c(ncn4)N
CACTVS 3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([C@H]5CC[C@@H](CC5)N6CCN(CC6)C(C)=O)c7ncnc(N)c47
Name:N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
ChEMBL: CHEMBL197603
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).