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BioLiP

PDB CCD ID: O58
Number of entries in BioLiP: 1
Chemical formula: C27 H25 Cl N6 O4
InChI: InChI=1S/C27H25ClN6O4/c28-21-9-12-24(34-17-29-32-33-34)20(16-21)8-13-25(35)31-23(14-18-4-2-1-3-5-18)27(38)30-22-10-6-19(7-11-22)15-26(36)37/h1-7,9-12,16-17,23H,8,13-15H2,(H,30,38)(H,31,35)(H,36,37)/t23-/m0/s1
InChIKey: WNOHYEPACJOGFG-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)CC(=O)O)NC(=O)CCc3cc(ccc3n4cnnn4)Cl
CACTVS 3.370OC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc3n4cnnn4)cc1
ACDLabs 12.01O=C(O)Cc1ccc(cc1)NC(=O)C(NC(=O)CCc2cc(Cl)ccc2n3nnnc3)Cc4ccccc4
CACTVS 3.370OC(=O)Cc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc3n4cnnn4)cc1
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)CC(=O)O)NC(=O)CCc3cc(ccc3n4cnnn4)Cl
Name:{4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
ZINC: ZINC000098209254
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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