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BioLiP

PDB CCD ID: 2VL
Number of entries in BioLiP: 2
Chemical formula: C33 H36 N6 O3 S
InChI: InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
InChIKey: CDOOFZZILLRUQH-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(cccc1NC(=O)c2cc3c(s2)CCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)[C@@H]6C(=O)N(CCN6C)C)C
CACTVS 3.385CN1CCN(C)C(=O)[C@H]1c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5sc6CCCCc6c5)c4C)cc2
OpenEye OEToolkits 1.7.6Cc1c(cccc1NC(=O)c2cc3c(s2)CCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)C6C(=O)N(CCN6C)C)C
CACTVS 3.385CN1CCN(C)C(=O)[CH]1c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5sc6CCCCc6c5)c4C)cc2
ACDLabs 12.01O=C1N(C)CCN(C)C1c2ccc(cc2)NC3=NC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5sc6c(c5)CCCC6
Name:N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;
GDC0834
ChEMBL: CHEMBL2057915
ZINC: ZINC000059185874
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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