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BioLiP

PDB CCD ID: YM6
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N6 O
InChI: InChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1
InChIKey: ZOMFTMSIQWYIQV-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
OpenEye OEToolkits 2.0.7c1cncc2c1c3c([nH]2)ncnc3N4CCO[C@@H](C4)CN
CACTVS 3.385NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
OpenEye OEToolkits 2.0.7c1cncc2c1c3c([nH]2)ncnc3N4CCOC(C4)CN
Name:1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
ZINC: ZINC000059127606
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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