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BioLiP

PDB CCD ID: WYG
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N4 O3
InChI: InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m1/s1
InChIKey: PRFABXNJKOXNTN-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3cc2c(N1CC(CC(=O)O)OCC1)ncnc2n3
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCOC(C3)CC(=O)O
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCO[C@@H](C3)CC(=O)O
CACTVS 3.385OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]ccc23
CACTVS 3.385OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]ccc23
Name:[(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-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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