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BioLiP

PDB CCD ID: ONO
Number of entries in BioLiP: 2
Chemical formula: C28 H31 N5 O6
InChI: InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-14,21,24H,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
InChIKey: XTFRBCPDFSHPBF-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N
ACDLabs 10.04O=CC(NC(=O)c3ccc(c1c(nc(OC)cc1)C(=O)Nc2ccc(cc2)C(N)N)c(C(=O)O)c3)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C(C=O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(N)N)OC
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C=O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(N)N)OC
CACTVS 3.341COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N
Name:2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOIC ACID
ZINC: ZINC000058638519
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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