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BioLiP

PDB CCD ID: 1R6
Number of entries in BioLiP: 1
Chemical formula: C34 H41 N3 O4
InChI: InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/t28-,29-,30+/m0/s1
InChIKey: LCSGKLXXIKDHLA-OIFRRMEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1ccc2OC3(CCC3)C[CH](NC[CH](O)[CH]4Cc5cccc(CCCC[N]6C=C(C=CC6=O)C(=O)N4)c5)c2c1
ACDLabs 12.01O=C1C=CC3=CN1CCCCc2cccc(c2)CC(NC3=O)C(O)CNC4c6c(OC5(C4)CCC5)ccc(c6)CC
CACTVS 3.370CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCC[N@@]6C=C(C=CC6=O)C(=O)N4)c5)c2c1
OpenEye OEToolkits 1.7.6CCc1ccc2c(c1)C(CC3(O2)CCC3)NCC(C4Cc5cccc(c5)CCCCN6C=C(C=CC6=O)C(=O)N4)O
OpenEye OEToolkits 1.7.6CCc1ccc2c(c1)[C@H](CC3(O2)CCC3)NC[C@H]([C@@H]4Cc5cccc(c5)CCCCN6C=C(C=CC6=O)C(=O)N4)O
Name:(12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
ChEMBL: CHEMBL2407488
ZINC: ZINC000096273403
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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