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BioLiP

PDB CCD ID: P9F
Number of entries in BioLiP: 1
Chemical formula: C25 H29 Cl N2 O5
InChI: InChI=1S/C25H29ClN2O5/c26-19-11-13-20(14-12-19)33-25(32)28-21(15-17-7-3-1-4-8-17)23(29)27-22(24(30)31)16-18-9-5-2-6-10-18/h2,5-6,9-14,17,21-22H,1,3-4,7-8,15-16H2,(H,27,29)(H,28,32)(H,30,31)/t21-,22-/m0/s1
InChIKey: XQAHEQBJBQAMLZ-VXKWHMMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(cc3)Cl
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(C(=O)O)NC(=O)C(CC2CCCCC2)NC(=O)Oc3ccc(cc3)Cl
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(Cl)cc3
Name:(2S)-2-[[(2S)-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid;
(2~{S})-2-[[(2~{S})-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
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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