SEQ2FUN

BioLiP

PDB CCD ID: IB8
Number of entries in BioLiP: 1
Chemical formula: C29 H37 N3 O3
InChI: InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1
InChIKey: YQUCBFIQSJVCOR-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN(C)CCN(C)[CH]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O
OpenEye OEToolkits 1.6.1CN(C)CC[N@@](C)[C@@H]1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O
CACTVS 3.352CN(C)CCN(C)[C@H]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O
ACDLabs 12.01[O-]C(=O)c5ccc1c(n3c(c1C2CCCCC2)c4ccccc4OCC(N(CCN(C)C)C)C3)c5
OpenEye OEToolkits 1.6.1CN(C)CCN(C)C1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O
Name:(7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
ChEMBL: CHEMBL1233524
ZINC: ZINC000058661211
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).