SEQ2FUN

BioLiP

PDB CCD ID: A1CR4
Number of entries in BioLiP: 1
Chemical formula: C25 H42 N4 O6 S
InChI: InChI=1S/C25H42N4O6S/c1-24(2,3)19(28-23(34)35-6)22(33)29-12-14-16(25(14,4)5)17(29)20(31)27-15(10-11-36-7)18(30)21(32)26-13-8-9-13/h13-19,30H,8-12H2,1-7H3,(H,26,32)(H,27,31)(H,28,34)/t14-,15-,16-,17-,18+,19+/m0/s1
InChIKey: GDHQOIULQGASKN-XREYTECCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CCSC)[CH](O)C(=O)NC3CC3)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@H](C(=O)NC3CC3)O)C
CACTVS 3.385COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCSC)[C@@H](O)C(=O)NC3CC3)C2(C)C)C(C)(C)C
ACDLabs 14.52CC1(C)C2C(C(=O)NC(CCSC)C(O)C(=O)NC3CC3)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(C(=O)NC3CC3)O)C
Name:methyl {(2S)-1-[(1R,2S,5S)-2-{[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-5-(methylsulfanyl)-1-oxopentan-3-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
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).