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PDBeChem : Molecule Descriptors
Molecule : 1ZK
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/p+1/t29-,35-,36-,39+,40-,41+,42+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZTKCGLWIXHAITR-JIFWBGJESA-O |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(NCc1ncccc1)C(NC(=O)C(C(C)C)C(O)C(O)C(NC(=O)C(NC(=O)COc3c2ccccc2ccc3)Cc4cnc[nH+]4)CC5CCCCC5)C(C)CC |
4 |
SMILES
|
CACTVS |
3.341 |
CC[CH](C)[CH](NC(=O)[CH](C(C)C)[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)C(Cc3c[nH]c[nH+]3)NC(=O)COc4cccc5c4cccc5)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC[C@H](C)[C@@H](C(=O)NCc1ccccn1)NC(=O)[C@H](C(C)C)[C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)COc4cccc5c4cccc5)O)O |
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