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BioLiP

PDB CCD ID: I2H
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N4 O3
InChI: InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1
InChIKey: HWJPWWYTGBZDEG-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C4CC4
ACDLabs 12.01n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C=Cc23)C4CC4
OpenEye OEToolkits 1.7.6COc1cc(c2c(c1OC)OC(C=C2)C3CC3)Cc4cnc(nc4N)N
OpenEye OEToolkits 1.7.6COc1cc(c2c(c1OC)O[C@H](C=C2)C3CC3)Cc4cnc(nc4N)N
CACTVS 3.385COc1cc(Cc2cnc(N)nc2N)c3C=C[C@@H](Oc3c1OC)C4CC4
Name:5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
ChEMBL: CHEMBL1673303
DrugBank: DB07938
ZINC: ZINC000001486728
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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