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BioLiP Library

PDB CCD ID: UOE
Number of entries in BioLiP: 1
Chemical formula: C32 H39 Cl N8 O4
InChI: InChI=1S/C32H39ClN8O4/c1-20(30(43)37-27(19-42)26-4-3-5-28(36-26)40-12-10-39(2)11-13-40)41-18-22-7-6-21(16-24(22)31(41)44)29-25(33)17-34-32(38-29)35-23-8-14-45-15-9-23/h3-7,16-17,20,23,27,42H,8-15,18-19H2,1-2H3,(H,37,43)(H,34,35,38)/t20-,27-/m1/s1
InChIKey: FOWKCJGRLFZWNL-NFQMXDRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)NC(CO)c1cccc(n1)N2CCN(CC2)C)N3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl
CACTVS 3.385C[CH](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[CH](CO)c5cccc(n5)N6CCN(C)CC6
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N[C@H](CO)c1cccc(n1)N2CCN(CC2)C)N3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl
CACTVS 3.385C[C@@H](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[C@H](CO)c5cccc(n5)N6CCN(C)CC6
Name:(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide
ChEMBL: CHEMBL4856124
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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