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BioLiP

PDB CCD ID: 0WT
Number of entries in BioLiP: 1
Chemical formula: C17 H18 Cl N7 O
InChI: InChI=1S/C17H18ClN7O/c1-2-11-13(18)12-15(22-11)23-17(26-8-3-20-7-21-4-8)24-16(12)25-5-9-10(6-25)14(9)19/h3-4,7,9-10,14H,2,5-6,19H2,1H3,(H,22,23,24)/t9-,10+,14+
InChIKey: YZRGALHCPBRTES-MSRIBSCDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1[nH]c2nc(Oc3cncnc3)nc(N4C[CH]5[CH](N)[CH]5C4)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Oc5cncnc5)Cl
ACDLabs 12.01Clc3c2c(nc(Oc1cncnc1)nc2nc3CC)N5CC4C(N)C4C5
CACTVS 3.370CCc1[nH]c2nc(Oc3cncnc3)nc(N4C[C@H]5[C@H](N)[C@H]5C4)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CC4C(C3)C4N)Oc5cncnc5)Cl
Name:(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
ChEMBL: CHEMBL2338001
ZINC: ZINC000103096070
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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