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BioLiP

PDB CCD ID: WYJ
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N4 O2
InChI: InChI=1S/C16H18N4O2/c1-10-6-20(7-11(8-21)22-10)16-14-12-4-2-3-5-13(12)19-15(14)17-9-18-16/h2-5,9-11,21H,6-8H2,1H3,(H,17,18,19)/t10-,11+/m1/s1
InChIKey: SSHCMXMCAMBDLI-MNOVXSKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)CO)c2c3c4ccccc4[nH]c3ncn2
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@H](O1)CO)c2c3c4ccccc4[nH]c3ncn2
CACTVS 3.385C[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c4ccccc4c23
ACDLabs 12.01c4cc2c(c1c(ncnc1n2)N3CC(C)OC(CO)C3)cc4
CACTVS 3.385C[C@@H]1CN(C[C@@H](CO)O1)c2ncnc3[nH]c4ccccc4c23
Name:[(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
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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