SEQ2FUN

BioLiP

PDB CCD ID: A1CSX
Number of entries in BioLiP: 2
Chemical formula: C29 H28 Cl2 F2 N6 O3
InChI: InChI=1S/C29H28Cl2F2N6O3/c30-19-2-3-20(24(33)12-19)27-21(29(41)37-25(13-26(34)40)17-1-4-23(32)22(31)11-17)15-35-28(27)18-14-36-39(16-18)6-5-38-7-9-42-10-8-38/h1-4,11-12,14-16,25,35H,5-10,13H2,(H2,34,40)(H,37,41)/t25-/m0/s1
InChIKey: YZJAUYCZRMQXSE-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cnn(c4)CCN5CCOCC5)Cl)F
CACTVS 3.385NC(=O)C[C@H](NC(=O)c1c[nH]c(c2cnn(CCN3CCOCC3)c2)c1c4ccc(Cl)cc4F)c5ccc(F)c(Cl)c5
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cnn(c4)CCN5CCOCC5)Cl)F
ACDLabs 14.52Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]c(c1c1ccc(Cl)cc1F)c1cn(CCN2CCOCC2)nc1
CACTVS 3.385NC(=O)C[CH](NC(=O)c1c[nH]c(c2cnn(CCN3CCOCC3)c2)c1c4ccc(Cl)cc4F)c5ccc(F)c(Cl)c5
Name:(4P,5M)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1H-pyrrole-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).