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BioLiP

PDB CCD ID: YWA
Number of entries in BioLiP: 1
Chemical formula: C30 H33 N5 O2
InChI: InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
InChIKey: KGERZPVQIRYWRK-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(O)c1cc2n(c3cc(cnc3c2cc1)c1c(C)nnn1C)C(C1CCOCC1)c1ccccc1
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C)O)nc2
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3[C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)nc2
CACTVS 3.385Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc36)C(C)(C)O
CACTVS 3.385Cn1nnc(C)c1c2cnc3c(c2)n([CH](C4CCOCC4)c5ccccc5)c6cc(ccc36)C(C)(C)O
Name:2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
ChEMBL: CHEMBL4297458
DrugBank: DB15435
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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