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BioLiP

PDB CCD ID: HTT
Number of entries in BioLiP: 1
Chemical formula: C20 H22 Cl N7 O S
InChI: InChI=1S/C20H22ClN7OS/c1-2-13-17(21)16-18(24-13)25-20(26-19(16)27-7-5-11(22)10-27)30-12-8-15-14(23-9-12)4-3-6-28(15)29/h3,6,8-9,11,29H,2,4-5,7,10,22H2,1H3,(H,24,25,26)/t11-/m1/s1
InChIKey: GAOGTYTXXMCXHI-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc4)CC=CN5O)Cl
ACDLabs 12.01Clc3c(nc2nc(nc(N1CCC(N)C1)c23)Sc4cc5c(nc4)CC=CN5O)CC
CACTVS 3.370CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
CACTVS 3.370CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nc4)CC=CN5O)Cl
Name:7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol
ZINC: ZINC000095921198
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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