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BioLiP

PDB CCD ID: X2D
Number of entries in BioLiP: 4
Chemical formula: C22 H29 Cl N4 O
InChI: InChI=1S/C22H29ClN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19+,20-,21+/m1/s1
InChIKey: SLFXGXAWJWFFCO-RCOXNQKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@H]3C[C@H]3c4cccc(c4)Cl
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCN[CH]3C[CH]3c4cccc(Cl)c4)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c4)Cl
ACDLabs 12.01Clc1cccc(c1)C4CC4NCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H]3C[C@H]3c4cccc(Cl)c4)c1
Name:6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ZINC: ZINC000095589939
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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