SEQ2FUN

BioLiP

PDB CCD ID: A1A9A
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N4 O
InChI: InChI=1S/C17H18N4O/c22-15(12-5-2-1-3-6-12)14-7-4-10-21(14)17-13-8-9-18-16(13)19-11-20-17/h1-3,5-6,8-9,11,14-15,22H,4,7,10H2,(H,18,19,20)/t14-,15-/m1/s1
InChIKey: SHCVMALSKXBREE-HUUCEWRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(C2CCCN2c3c4cc[nH]c4ncn3)O
CACTVS 3.385O[CH]([CH]1CCCN1c2ncnc3[nH]ccc23)c4ccccc4
ACDLabs 14.52OC(C1CCCN1c1ncnc2[NH]ccc12)c1ccccc1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@H]([C@H]2CCCN2c3c4cc[nH]c4ncn3)O
CACTVS 3.385O[C@@H]([C@H]1CCCN1c2ncnc3[nH]ccc23)c4ccccc4
Name:(R)-phenyl[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
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).