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BioLiP

PDB CCD ID: X9H
Number of entries in BioLiP: 1
Chemical formula: C23 H20 N6 O
InChI: InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1
InChIKey: MKCYPWYURWOKST-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1cc2ccccc2nc1
OpenEye OEToolkits 2.0.7CC1=C[C@@H](Cn2c1c(c3c2ncnc3N)c4cc5ccccc5nc4)NC(=O)C=C
CACTVS 3.385CC1=C[CH](Cn2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
OpenEye OEToolkits 2.0.7CC1=CC(Cn2c1c(c3c2ncnc3N)c4cc5ccccc5nc4)NC(=O)C=C
CACTVS 3.385CC1=C[C@@H](Cn2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
Name:N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
ChEMBL: CHEMBL4650281
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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