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BioLiP

PDB CCD ID: 1A0
Number of entries in BioLiP: 1
Chemical formula: C19 H19 Cl N8 S
InChI: InChI=1S/C19H19ClN8S/c1-2-12-15(20)14-17(25-12)26-19(27-18(14)28-6-3-10(21)9-28)29-11-7-13-16(24-8-11)23-5-4-22-13/h4-5,7-8,10H,2-3,6,9,21H2,1H3,(H,25,26,27)/t10-/m1/s1
InChIKey: WXCUMDKJRMUULE-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
CACTVS 3.370CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N5CC[CH](N)C5)c2c1Cl
ACDLabs 12.01Clc2c1c(nc(nc1nc2CC)Sc3cc4nccnc4nc3)N5CCC(N)C5
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nccn5)nc4)Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nccn5)nc4)Cl
Name:(3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
ChEMBL: CHEMBL2331855
ZINC: ZINC000095591180
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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