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BioLiP

PDB CCD ID: 1T7
Number of entries in BioLiP: 1
Chemical formula: C29 H26 N4 O2
InChI: InChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1
InChIKey: XUJJWQQLMFLJKO-SQHAQQRYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccccc1c2cc(cc(N)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)C5
CACTVS 3.385NC(=N)c1ccc2N[CH](C[CH](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
CACTVS 3.385NC(=N)c1ccc2N[C@@H](C[C@H](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CC(Nc3c2cc(cc3)C(=N)N)c4cc(cc(c4)N)c5ccccc5C(=O)O
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2c(c1)[C@H](C[C@H](N2)c3cc(cc(c3)N)c4ccccc4C(=O)O)c5ccccc5)/N
Name:3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
ChEMBL: CHEMBL3127485
ZINC: ZINC000098208021
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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