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BioLiP

PDB CCD ID: 24X
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N5 O3
InChI: InChI=1S/C27H29N5O3/c1-4-17-5-8-21(20(11-17)15-31-24-10-7-19(14-30-24)25(28)29)22-9-6-18(12-23(22)27(34)35)26(33)32-13-16(2)3/h4-12,14,16H,1,13,15H2,2-3H3,(H3,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKey: HHFWQMFTPDFWLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)N
ACDLabs 10.04O=C(NCC(C)C)c1ccc(c(C(=O)O)c1)c2c(cc(\C=C)cc2)CNc3ncc(cc3)C(=[N@H])N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)\N
CACTVS 3.341CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(cn3)C(N)=N)c(c1)C(O)=O
Name:2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUTYLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID
ZINC: ZINC000043062866
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)(download the PDF file).
  • 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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