SEQ2FUN

BioLiP

PDB CCD ID: A1CR3
Number of entries in BioLiP: 1
Chemical formula: C21 H35 N3 O5 S
InChI: InChI=1S/C21H35N3O5S/c1-20(2,3)16(23-19(28)29-6)18(27)24-10-13-14(21(13,4)5)15(24)17(26)22-12(11-25)8-9-30-7/h11-16H,8-10H2,1-7H3,(H,22,26)(H,23,28)/t12-,13-,14-,15-,16+/m0/s1
InChIKey: YSVXBQXAHYVXCQ-UVPYHEFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCSC)C=O)C2(C)C)C(C)(C)C
OpenEye OEToolkits 3.1.0.0CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC)C(=O)N[C@@H](CCSC)C=O)C
ACDLabs 14.52CC1(C)C2C(C(=O)NC(C=O)CCSC)N(CC21)C(=O)C(NC(=O)OC)C(C)(C)C
OpenEye OEToolkits 3.1.0.0CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)OC)C(=O)NC(CCSC)C=O)C
CACTVS 3.385COC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CCSC)C=O)C2(C)C)C(C)(C)C
Name:methyl {(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-{[(2S)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
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).