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BioLiP

PDB CCD ID: 8QV
Number of entries in BioLiP: 1
Chemical formula: C27 H22 N4 O3
InChI: InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-21(11-19)27(16-33-26(28)31-27)22-12-23(30-15-25(22)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1
InChIKey: PAMPHNBKOPBUKU-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC#Cc1cc(cnc1)c2ccc3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6
CACTVS 3.385CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C@]5(COC(=N5)N)c3c2)C6=CCOCC6
ACDLabs 12.01C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)c6cncc(c6)C#CC
OpenEye OEToolkits 2.0.6CC#Cc1cc(cnc1)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6
CACTVS 3.385CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C]5(COC(=N5)N)c3c2)C6=CCOCC6
Name:(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
ChEMBL: CHEMBL4284110
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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