SEQ2FUN

BioLiP

PDB CCD ID: A1CEC
Number of entries in BioLiP: 0
Chemical formula: C35 H39 N9 O6 S2
InChI: InChI=1S/C35H39N9O6S2/c1-15-5-7-21(39-15)29-19(17(3)41-33(29)49)9-26(46)37-11-25(45)23-13-52-35(44-23)31(36)32(48)24-14-51-28(43-24)12-38-27(47)10-20-18(4)42-34(50)30(20)22-8-6-16(2)40-22/h13-16,36,39-40H,5-12H2,1-4H3,(H,37,46)(H,38,47)(H,41,49)(H,42,50)/b29-21-,30-22-,36-31+/t15-,16-/m0/s1
InChIKey: VHOMKILVRMYTBO-ORFCZNMFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CC\C(N1)=C2\C(=O)NC(=C2CC(=O)NCC(=O)c3csc(n3)C(=N)C(=O)c4csc(CNC(=O)CC5=C(C)NC(=O)\C5=C/6CC[C@H](C)N/6)n4)C
OpenEye OEToolkits 3.1.0.0CC1CCC(=C2C(=C(NC2=O)C)CC(=O)NCc3nc(cs3)C(=O)C(=N)c4nc(cs4)C(=O)CNC(=O)CC5=C(NC(=O)C5=C6CCC(N6)C)C)N1
OpenEye OEToolkits 3.1.0.0[H]/N=C(/c1nc(cs1)C(=O)CNC(=O)CC\2=C(NC(=O)/C2=C\3/CC[C@@H](N3)C)C)\C(=O)c4csc(n4)CNC(=O)CC\5=C(NC(=O)/C5=C\6/CC[C@@H](N6)C)C
CACTVS 3.385C[CH]1CCC(N1)=C2C(=O)NC(=C2CC(=O)NCC(=O)c3csc(n3)C(=N)C(=O)c4csc(CNC(=O)CC5=C(C)NC(=O)C5=C6CC[CH](C)N6)n4)C
ACDLabs 14.52O=C(NCc1nc(cs1)C(=O)C(=N)c1nc(cs1)C(=O)CNC(=O)CC=1C(=C2/CCC(C)N2)\C(=O)NC=1C)CC=1C(=C2/CCC(C)N2)\C(=O)NC=1C
Name:N-({4-[(2R)-2-amino-2-{4-[(2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamido)acetyl]-1,3-thiazol-2-yl}acetyl]-1,3-thiazol-2-yl}methyl)-2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamide
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).