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BioLiP

PDB CCD ID: YM5
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N5 O2
InChI: InChI=1S/C18H21N5O2/c19-7-14-9-23(4-5-25-14)18-16-15(8-20-17(16)21-11-22-18)13-3-1-2-12(6-13)10-24/h1-3,6,8,11,14,24H,4-5,7,9-10,19H2,(H,20,21,22)/t14-/m0/s1
InChIKey: XYTDDDZEIXYDNO-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOC(C4)CN)CO
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCO[C@H](C4)CN)CO
CACTVS 3.385NC[CH]1CN(CCO1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23
ACDLabs 12.01n1cnc4c(c1N2CC(OCC2)CN)c(c3cccc(c3)CO)cn4
CACTVS 3.385NC[C@H]1CN(CCO1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23
Name:(3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL
ZINC: ZINC000082155053
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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