SEQ2FUN

BioLiP

PDB CCD ID: A1A9M
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O
InChI: InChI=1S/C13H18N4O/c1-2-11(18)10-4-3-7-17(10)13-9-5-6-14-12(9)15-8-16-13/h5-6,8,10-11,18H,2-4,7H2,1H3,(H,14,15,16)/t10-,11-/m1/s1
InChIKey: TZOYIYWBSDLREJ-GHMZBOCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23
ACDLabs 14.52CCC(O)C1CCCN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0CCC(C1CCCN1c2c3cc[nH]c3ncn2)O
CACTVS 3.385CC[C@@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0CC[C@H]([C@H]1CCCN1c2c3cc[nH]c3ncn2)O
Name:(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).