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BioLiP

PDB CCD ID: JYV
Number of entries in BioLiP: 1
Chemical formula: C33 H39 N7 O3 S
InChI: InChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1
InChIKey: SZUBSUMMJMHMJF-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c13
CACTVS 3.385COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[CH](C#N)c5ccccc5)c13
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)C(C#N)c5ccccc5)c(cn2)OC
ACDLabs 12.01C1CC(CCN1C(C(c4c3c(c(c2csc(CN(CCCN(C)C)C)n2)ncc3OC)nc4)=O)=O)C(c5ccccc5)C#N
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c(cn2)OC
Name:(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
ChEMBL: CHEMBL5171580
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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