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BioLiP Library

PDB CCD ID: WW4
Number of entries in BioLiP: 1
Chemical formula: C14 H15 N5 S
InChI: InChI=1S/C14H15N5S/c1-3-16-13-11(1)14(18-9-17-13)19-5-2-10(8-19)7-12-15-4-6-20-12/h1,3-4,6,9-10H,2,5,7-8H2,(H,16,17,18)/t10-/m1/s1
InChIKey: XUBYDFCDYPJZTA-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4
ACDLabs 12.01n1ccc2c1ncnc2N4CCC(Cc3nccs3)C4
CACTVS 3.385C1CN(C[CH]1Cc2sccn2)c3ncnc4[nH]ccc34
CACTVS 3.385C1CN(C[C@H]1Cc2sccn2)c3ncnc4[nH]ccc34
Name:4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
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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