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BioLiP

PDB CCD ID: 05J
Number of entries in BioLiP: 1
Chemical formula: C29 H34 N8 O2
InChI: InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1
InChIKey: OXTSYWDBUVRXFF-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@]1(CCc2c1nc(cc2)N3c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)N3CC=C)O
CACTVS 3.385CC[C]1(O)CCc2ccc(nc12)N3N(CC=C)C(=O)c4cnc(Nc5ccc(cc5)N6CCN(C)CC6)nc34
OpenEye OEToolkits 2.0.7CCC1(CCc2c1nc(cc2)N3c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)N3CC=C)O
CACTVS 3.385CC[C@@]1(O)CCc2ccc(nc12)N3N(CC=C)C(=O)c4cnc(Nc5ccc(cc5)N6CCN(C)CC6)nc34
ACDLabs 12.01CN1CCN(CC1)c1ccc(cc1)Nc1ncc2C(=O)N(CC=C)N(c2n1)c1ccc2CCC(O)(CC)c2n1
Name:1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
ChEMBL: CHEMBL5095036
DrugBank: DB18028
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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