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BioLiP

PDB CCD ID: 0SD
Number of entries in BioLiP: 1
Chemical formula: C27 H33 N7 O2
InChI: InChI=1S/C27H33N7O2/c1-27(2,35)18-8-10-33(11-9-18)17-19-6-7-23-24(29-19)26(34-12-14-36-15-13-34)31-25(30-23)20-4-3-5-22-21(20)16-28-32-22/h3-7,16,18,35H,8-15,17H2,1-2H3,(H,28,32)
InChIKey: YEOXTSXBPMKEQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O
CACTVS 3.370CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56
ACDLabs 12.01n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c6cccc5nncc56
Name:2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
ChEMBL: CHEMBL2152770
ZINC: ZINC000095577691
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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