SEQ2FUN

BioLiP

PDB CCD ID: A1A8J
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N4 O
InChI: InChI=1S/C19H20N4O/c24-19(10-13-4-1-2-5-14(13)11-19)16-6-3-9-23(16)18-15-7-8-20-17(15)21-12-22-18/h1-2,4-5,7-8,12,16,24H,3,6,9-11H2,(H,20,21,22)/t16-/m1/s1
InChIKey: MWZDBDHLXQKPPA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1(Cc2ccccc2C1)[CH]3CCCN3c4ncnc5[nH]ccc45
CACTVS 3.385OC1(Cc2ccccc2C1)[C@H]3CCCN3c4ncnc5[nH]ccc45
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC(C2)([C@H]3CCCN3c4c5cc[nH]c5ncn4)O
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC(C2)(C3CCCN3c4c5cc[nH]c5ncn4)O
ACDLabs 14.52OC1(Cc2ccccc2C1)C1CCCN1c1ncnc2[NH]ccc12
Name:2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-2,3-dihydro-1H-inden-2-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).