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BioLiP

PDB CCD ID: XZ7
Number of entries in BioLiP: 2
Chemical formula: C23 H22 Cl2 F3 N O3
InChI: InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1
InChIKey: NCRMKIWHFXSBGZ-CNBXIYLPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(c1ccc(cc1)Cl)C(=O)Nc2cc(ccc2Cl)C(CC(=O)O)C3CC3)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](c1ccc(cc1)Cl)C(=O)Nc2cc(ccc2Cl)[C@@H](CC(=O)O)C3CC3)C(F)(F)F
CACTVS 3.385C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)[C@@H](CC(O)=O)C2CC2)c3ccc(Cl)cc3)C(F)(F)F
CACTVS 3.385C[CH]([CH](C(=O)Nc1cc(ccc1Cl)[CH](CC(O)=O)C2CC2)c3ccc(Cl)cc3)C(F)(F)F
ACDLabs 12.01c2(c(Cl)ccc(C(CC(=O)O)C1CC1)c2)NC(C(c3ccc(Cl)cc3)C(C(F)(F)F)C)=O
Name:Runcaciguat;
(3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid
ChEMBL: CHEMBL4650322
DrugBank: DB16700
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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