SEQ2FUN

BioLiP

PDB CCD ID: A1A57
Number of entries in BioLiP: 1
Chemical formula: C11 H13 N5 O2
InChI: InChI=1S/C11H13N5O2/c12-10(17)11(18)2-4-16(5-11)9-7-1-3-13-8(7)14-6-15-9/h1,3,6,18H,2,4-5H2,(H2,12,17)(H,13,14,15)/t11-/m1/s1
InChIKey: DQFPKPPBDKQWIB-LLVKDONJSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52NC(=O)C1(O)CCN(C1)c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CC[C@@](C3)(C(=O)N)O
CACTVS 3.385NC(=O)[C@@]1(O)CCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CCC(C3)(C(=O)N)O
CACTVS 3.385NC(=O)[C]1(O)CCN(C1)c2ncnc3[nH]ccc23
Name:(3R)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
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).