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BioLiP

PDB CCD ID: D7H
Number of entries in BioLiP: 1
Chemical formula: C26 H27 N5 O3
InChI: InChI=1S/C26H27N5O3/c1-16(33)31-22-9-8-18(21-11-28-26(25(27)34)29-12-21)10-23(22)30(14-24(31)17-6-7-17)13-19-4-2-3-5-20(19)15-32/h2-5,8-12,17,24,32H,6-7,13-15H2,1H3,(H2,27,34)/t24-/m1/s1
InChIKey: JVAKWUYUZCOCKR-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)c5cnc(nc5)C(=O)N
CACTVS 3.385CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5
OpenEye OEToolkits 2.0.6CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4ccccc4CO)c5cnc(nc5)C(=O)N
CACTVS 3.385CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5
Name:(S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide
ChEMBL: CHEMBL4213809
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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