SEQ2FUN

BioLiP

PDB CCD ID: A1ART
Number of entries in BioLiP: 1
Chemical formula: C27 H45 N5 O4
InChI: InChI=1S/C27H45N5O4/c1-25(2,3)12-18(33)31-21(26(4,5)6)24(36)32-14-17-19(27(17,7)8)20(32)23(35)30-16(13-28)11-15-9-10-29-22(15)34/h13,15-17,19-21,28H,9-12,14H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b28-13+/t15-,16?,17-,19-,20-,21+/m0/s1
InChIKey: ZWZBCGQSKZHXNM-IULDCTEUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)CC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=N)C2(C)C)C(C)(C)C
CACTVS 3.385CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C)C(=O)NC(CC3CCNC3=O)C=N)C
Name:(1R,2S,5R)-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-N-{(1E,2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-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).