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BioLiP

PDB CCD ID: XFE
Number of entries in BioLiP: 3
Chemical formula: C11 H15 N5
InChI: InChI=1S/C11H15N5/c1-7-4-13-10-9(7)11(15-6-14-10)16-3-2-8(12)5-16/h4,6,8H,2-3,5,12H2,1H3,(H,13,14,15)/t8-/m1/s1
InChIKey: SMTIKTZYKPWXQP-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12
ACDLabs 12.01n1cnc(c2c(cnc12)C)N3CCC(N)C3
OpenEye OEToolkits 1.7.0Cc1c[nH]c2c1c(ncn2)N3CCC(C3)N
OpenEye OEToolkits 1.7.0Cc1c[nH]c2c1c(ncn2)[N@]3CC[C@H](C3)N
CACTVS 3.370Cc1c[nH]c2ncnc(N3CC[CH](N)C3)c12
Name:(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
ChEMBL: CHEMBL1173273
ZINC: ZINC000053296500
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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