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BioLiP

PDB CCD ID: A1AKD
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N5 O
InChI: InChI=1S/C13H17N5O/c1-8(2)10-13(19)15-5-6-18(10)12-9-3-4-14-11(9)16-7-17-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,19)(H,14,16,17)/t10-/m1/s1
InChIKey: CQFMTHKPYLBMFG-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C1C(=O)NCCN1c2c3cc[nH]c3ncn2
CACTVS 3.385CC(C)[CH]1N(CCNC1=O)c2ncnc3[nH]ccc23
CACTVS 3.385CC(C)[C@H]1N(CCNC1=O)c2ncnc3[nH]ccc23
ACDLabs 12.01CC(C)C1C(=O)NCCN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 2.0.7CC(C)[C@@H]1C(=O)NCCN1c2c3cc[nH]c3ncn2
Name:(3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
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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