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BioLiP

PDB CCD ID: R6N
Number of entries in BioLiP: 1
Chemical formula: C28 H40 N6 O
InChI: InChI=1S/C28H40N6O/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31)/t23-,24-
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCNc1ncc2c(n1)n(cc2c3ccc(CN4CCN(C)CC4)cc3)[CH]5CC[CH](O)CC5
CACTVS 3.385CCCCNc1ncc2c(n1)n(cc2c3ccc(CN4CCN(C)CC4)cc3)[C@@H]5CC[C@@H](O)CC5
OpenEye OEToolkits 2.0.7CCCCNc1ncc2c(cn(c2n1)C3CCC(CC3)O)c4ccc(cc4)CN5CCN(CC5)C
Name:4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
ChEMBL: CHEMBL3326006
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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