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BioLiP

PDB CCD ID: A1AJW
Number of entries in BioLiP: 2
Chemical formula: C11 H16 N4 O
InChI: InChI=1S/C11H16N4O/c1-7(2)9(5-16)15-11-8-3-4-12-10(8)13-6-14-11/h3-4,6-7,9,16H,5H2,1-2H3,(H2,12,13,14,15)/t9-/m0/s1
InChIKey: UQNGWKIAUTZMKI-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(CO)Nc1c2cc[nH]c2ncn1
OpenEye OEToolkits 2.0.7CC(C)[C@H](CO)Nc1c2cc[nH]c2ncn1
CACTVS 3.385CC(C)[CH](CO)Nc1ncnc2[nH]ccc12
CACTVS 3.385CC(C)[C@H](CO)Nc1ncnc2[nH]ccc12
ACDLabs 12.01CC(C)C(CO)Nc1ncnc2[NH]ccc21
Name:(2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
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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