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BioLiP

PDB CCD ID: O3N
Number of entries in BioLiP: 12
Chemical formula: C31 H38 N2 O7
InChI: InChI=1S/C31H38N2O7/c1-2-16-33(18-22-10-6-7-11-25(22)30(36)32-17-21-8-4-3-5-9-21)19-23-12-14-26-29(28(23)31(37)38)39-20-24(40-26)13-15-27(34)35/h2,6-7,10-12,14,21,24H,1,3-5,8-9,13,15-20H2,(H,32,36)(H,34,35)(H,37,38)/t24-/m0/s1
InChIKey: NZBPOEFEMNTREQ-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
CACTVS 3.385OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCCCC4)c2C(O)=O
ACDLabs 12.01O=C(NCC1CCCCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
CACTVS 3.385OC(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCCCC4)c2C(O)=O
Name:(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ZINC: ZINC000095616069
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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