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BioLiP

PDB CCD ID: OOO
Number of entries in BioLiP: 1
Chemical formula: C32 H39 N5 O3
InChI: InChI=1S/C32H39N5O3/c1-4-39-32(38)28(18-21(2)3)36-23-12-14-24(15-13-23)37-19-27(29-30(33)34-20-35-31(29)37)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,4,12-15,18H2,1-3H3,(H2,33,34,35)/t23-,24+,28-/m0/s1
InChIKey: YPZOCKHNHHMXDI-JPYHZWLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)C(CC(C)C)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5
OpenEye OEToolkits 2.0.6CCOC(=O)[C@H](CC(C)C)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5
CACTVS 3.385CCOC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
CACTVS 3.385CCOC(=O)[C@H](CC(C)C)N[C@H]1CC[C@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
Name:ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate
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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