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BioLiP

PDB CCD ID: I5R
Number of entries in BioLiP: 4
Chemical formula: C16 H14 N4 O
InChI: InChI=1S/C16H14N4O/c21-16-14(19-13-6-3-7-17-15(13)20-16)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14,18-19H,8H2,(H,17,20,21)/t14-/m1/s1
InChIKey: DNASGFXXJPEUMJ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C1Nc2ncccc2N[CH]1Cc3c[nH]c4ccccc34
ACDLabs 12.01O=C2Nc1ncccc1NC2Cc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@@H]3C(=O)Nc4c(cccn4)N3
CACTVS 3.370O=C1Nc2ncccc2N[C@@H]1Cc3c[nH]c4ccccc34
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4c(cccn4)N3
Name:(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
ChEMBL: CHEMBL3969394
ZINC: ZINC000095920898
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).
  • 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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