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BioLiP

PDB CCD ID: 1T6
Number of entries in BioLiP: 1
Chemical formula: C31 H28 N4 O3
InChI: InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)/t27-,31+/m0/s1
InChIKey: DPAVVGLNAXECAW-JTSJOTPCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(C(=O)N)ccc1c2cccc(c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C
CACTVS 3.385C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=O)c5ccccc5
OpenEye OEToolkits 1.9.2CC1(CC(Nc2c1cc(cc2)C(=N)N)c3cccc(c3)c4ccc(cc4C(=O)O)C(=O)N)c5ccccc5
OpenEye OEToolkits 1.9.2[H]/N=C(/c1ccc2c(c1)[C@@](C[C@H](N2)c3cccc(c3)c4ccc(cc4C(=O)O)C(=O)N)(C)c5ccccc5)\N
CACTVS 3.385C[C]1(C[CH](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=O)c5ccccc5
Name:5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid
ChEMBL: CHEMBL3127473
ZINC: ZINC000013977893
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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