SEQ2FUN

BioLiP

PDB CCD ID: A1BCW
Number of entries in BioLiP: 2
Chemical formula: C21 H29 N3 O6 S
InChI: InChI=1S/C21H29N3O6S/c1-30-19-5-3-4-16-15(19)11-18(23-16)21(27)24-17(10-13-6-7-13)20(26)22-14(12-25)8-9-31(2,28)29/h3-5,11,13-14,17,23,25H,6-10,12H2,1-2H3,(H,22,26)(H,24,27)/t14-,17+/m1/s1
InChIKey: APWDEHAJEWMWEM-PBHICJAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CCS(=O)(=O)C)CO
ACDLabs 14.52CS(=O)(=O)CCC(CO)NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](CO)CC[S](C)(=O)=O
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CO)CC[S](C)(=O)=O
OpenEye OEToolkits 3.1.0.0COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CCS(=O)(=O)C)CO
Name:N-[(2S)-3-cyclopropyl-1-{[(2R)-1-hydroxy-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-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).