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BioLiP Library

PDB CCD ID: A1AQ1
Number of entries in BioLiP: 2
Chemical formula: C21 H22 Cl N7 S
InChI: InChI=1S/C21H22ClN7S/c22-17-15(5-8-25-19(17)24)30-16-12-26-20(28-27-16)29-9-6-21(7-10-29)11-13-3-1-2-4-14(13)18(21)23/h1-5,8,12,18H,6-7,9-11,23H2,(H2,24,25)/t18-/m1/s1
InChIKey: HZCJDRDHKWNUGN-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC3(C2N)CCN(CC3)c4ncc(nn4)Sc5ccnc(c5Cl)N
CACTVS 3.385N[CH]1c2ccccc2CC13CCN(CC3)c4ncc(Sc5ccnc(N)c5Cl)nn4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC3([C@@H]2N)CCN(CC3)c4ncc(nn4)Sc5ccnc(c5Cl)N
CACTVS 3.385N[C@@H]1c2ccccc2CC13CCN(CC3)c4ncc(Sc5ccnc(N)c5Cl)nn4
ACDLabs 12.01Nc1nccc(Sc2cnc(nn2)N2CCC3(Cc4ccccc4C3N)CC2)c1Cl
Name:(1S)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine;
PF-07284892
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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