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BioLiP

PDB CCD ID: RDS
Number of entries in BioLiP: 9
Chemical formula: C14 H16 Cl N3 O S
InChI: InChI=1S/C14H16ClN3OS/c1-3-9(2)19-13-8-12(16)17-14(18-13)20-11-6-4-5-10(15)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18)/t9-/m1/s1
InChIKey: YBCXWCRIGXVZRG-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCC(C)Oc1cc(nc(n1)Sc2cccc(c2)Cl)N
CACTVS 3.385CC[C@@H](C)Oc1cc(N)nc(Sc2cccc(Cl)c2)n1
OpenEye OEToolkits 2.0.4CC[C@@H](C)Oc1cc(nc(n1)Sc2cccc(c2)Cl)N
CACTVS 3.385CC[CH](C)Oc1cc(N)nc(Sc2cccc(Cl)c2)n1
Name:6-sec-Butoxy-2-[(3-chlorophenyl)sulfanyl]-4-pyrimidinamine
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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