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BioLiP Library

PDB CCD ID: ZG2
Number of entries in BioLiP: 1
Chemical formula: C29 H34 N6 O3
InChI: InChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32)
InChIKey: XOLUUYCIKUMYDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCCC1)Cc2nc(oc2Cc3ccccc3)c4c(c5c(nc4)n(nc5)CC)NC6CCOCC6
OpenEye OEToolkits 1.7.0CCn1c2c(cn1)c(c(cn2)c3nc(c(o3)Cc4ccccc4)CC(=O)N5CCCC5)NC6CCOCC6
CACTVS 3.370CCn1ncc2c(NC3CCOCC3)c(cnc12)c4oc(Cc5ccccc5)c(CC(=O)N6CCCC6)n4
Name:5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine
ZINC: ZINC000098209663
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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