SEQ2FUN

BioLiP

PDB CCD ID: A1CZS
Number of entries in BioLiP: 4
Chemical formula: C60 H91 N9 O14
InChI: InChI=1S/C60H91N9O14/c1-15-36(6)52(45(81-13)32-49(73)68-30-19-22-44(68)54(82-14)37(7)55(75)62-38(8)53(74)42-20-17-16-18-21-42)66(11)59(79)50(34(2)3)65-58(78)51(35(4)5)67(12)60(80)83-33-41-23-25-43(26-24-41)64-57(77)40(10)63-56(76)39(9)61-46(70)29-31-69-47(71)27-28-48(69)72/h16-18,20-21,23-26,34-40,44-45,50-54,74H,15,19,22,27-33H2,1-14H3,(H,61,70)(H,62,75)(H,63,76)(H,64,77)(H,65,78)/t36-,37+,38+,39-,40-,44-,45+,50-,51-,52-,53+,54+/m0/s1
InChIKey: FQLMLVWEYZJWED-KUVRQIMGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](C)[CH](O)c2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C(=O)OCc3ccc(NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)CCN4C(=O)CCC4=O)cc3)C(C)C
OpenEye OEToolkits 3.1.0.0CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](c2ccccc2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCc3ccc(cc3)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN4C(=O)CCC4=O
ACDLabs 14.52O=C1CCC(=O)N1CCC(=O)NC(C)C(=O)NC(C)C(=O)Nc1ccc(cc1)COC(=O)N(C)C(C(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)CC)C(OC)CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1
CACTVS 3.385CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN4C(=O)CCC4=O)cc3)C(C)C
OpenEye OEToolkits 3.1.0.0CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(c2ccccc2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCc3ccc(cc3)NC(=O)C(C)NC(=O)C(C)NC(=O)CCN4C(=O)CCC4=O
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN2C(=O)CCC2=O)cc1)C(C)C
CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](C)[CH](O)c1ccccc1)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)CCN2C(=O)CCC2=O)cc1)C(C)C
Name:N-({[4-({N-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]-L-alanyl-L-alanyl}amino)phenyl]methoxy}carbonyl)-N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
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).