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BioLiP Library

PDB CCD ID: A1ALS
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N4 S
InChI: InChI=1S/C14H20N4S/c1-9(2)12(11-4-3-7-19-11)18-14-10-5-6-15-13(10)16-8-17-14/h5-6,8-9,12,19H,3-4,7H2,1-2H3,(H2,15,16,17,18)/t12-/m0/s1
InChIKey: CSWDEIWTSLDYRE-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3
OpenEye OEToolkits 2.0.7CC(C)C(C1=SCCC1)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C1=SCCC1)Nc2c3cc[nH]c3ncn2
ACDLabs 12.01CC(C)C(Nc1ncnc2[NH]ccc12)C=1CCCS=1
Name:N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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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