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BioLiP

PDB CCD ID: C2D
Number of entries in BioLiP: 1
Chemical formula: C22 H31 Cl2 N5 O S
InChI: InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20-,22?/m1/s1
InChIKey: YHTGPUXGIBWHPN-IKQMYLSPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@H]1N(CCNCc2csc3ccc(Cl)cc23)[C@@H](Cl)CN=C1NCC[C@H]4CCCCN4
ACDLabs 10.04ClC1N(C(O)C(=NC1)NCCC2NCCCC2)CCNCc3c4cc(Cl)ccc4sc3
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)c(cs2)CNCCN3C(CN=C(C3O)NCCC4CCCCN4)Cl
CACTVS 3.341O[CH]1N(CCNCc2csc3ccc(Cl)cc23)[CH](Cl)CN=C1NCC[CH]4CCCCN4
Name:6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL
DrugBank: DB07521
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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