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BioLiP

PDB CCD ID: YWY
Number of entries in BioLiP: 1
Chemical formula: C30 H32 F N5 O2
InChI: InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1
InChIKey: AIWLOFZSVQLGOB-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3C(c5ccccc5)C6CCOCC6)cc(cn4)C(C)(C)O
CACTVS 3.385Cn1nnc(C)c1c2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3[C@H](c5ccccc5)C6CCOCC6)cc(cn4)C(C)(C)O
ACDLabs 12.01Cc1nnn(C)c1c1cc2n(c3cc(cnc3c2cc1F)C(C)(C)O)C(C1CCOCC1)c1ccccc1
CACTVS 3.385Cn1nnc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)C(C)(C)O
Name:2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
ChEMBL: CHEMBL5086429
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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