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BioLiP Library

PDB CCD ID: A1AMG
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N5 O3 S
InChI: InChI=1S/C23H27N5O3S/c1-13(2)20(15-6-5-14-4-3-9-32(30,31)18(14)10-15)28-22-19-17(23(29)27-16-7-8-16)11-24-21(19)25-12-26-22/h5-6,10-13,16,20H,3-4,7-9H2,1-2H3,(H,27,29)(H2,24,25,26,28)/t20-/m0/s1
InChIKey: FGTMEWMCYMGHFR-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c4ccc5CCC[S](=O)(=O)c5c4
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c4ccc5CCC[S](=O)(=O)c5c4
ACDLabs 12.01CC(C)C(Nc1ncnc2[NH]cc(C(=O)NC3CC3)c21)c1ccc2CCCS(=O)(=O)c2c1
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC5CC5
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC5CC5
Name:N-cyclopropyl-4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
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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