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BioLiP

PDB CCD ID: HB4
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N5
InChI: InChI=1S/C16H15N5/c17-8-19-14-4-3-10-1-2-11(7-13(10)14)15-12-5-6-18-16(12)21-9-20-15/h1-2,5-9,14H,3-4H2,(H2,17,19)(H,18,20,21)/t14-/m0/s1
InChIKey: QXEVLNXNYUXLSG-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1c3c4cc[nH]c4ncn3)C(CC2)NC=N
ACDLabs 12.01c41c(CCC1N\C=N)ccc(c3c2ccnc2ncn3)c4
CACTVS 3.385N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.6c1cc2c(cc1c3c4cc[nH]c4ncn3)[C@H](CC2)NC=N
CACTVS 3.385N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]ccc34
Name:N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
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)(download the PDF file).
  • 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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