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BioLiP

PDB CCD ID: RC3
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O3
InChI: InChI=1S/C16H16N4O3/c21-13(22)7-10-8-20(5-6-23-10)16-14-11-3-1-2-4-12(11)19-15(14)17-9-18-16/h1-4,9-10H,5-8H2,(H,21,22)(H,17,18,19)/t10-/m0/s1
InChIKey: XWEGCZDYAZUMMD-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)ncnc3N4CCO[C@H](C4)CC(=O)O
CACTVS 3.385OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23
CACTVS 3.385OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23
ACDLabs 12.01O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3ccccc3c12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)ncnc3N4CCOC(C4)CC(=O)O
Name:[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
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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