3LK

BC-3205

Created:	2014-09-16
Last modified:	2015-10-21

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1 entries where 3LK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	94
Chiral Atom Count	10
Bond Count	97
Aromatic Bond Count	0

2D diagram of 3LK

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Chemical Component Summary
Name	BC-3205
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₂ H₅₄ N₂ O₅ S
Molecular Weight	578.847
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N4CCCC(SCC(=O)OC3CC(C)(CC)C(O)C(C)C21CCC(=O)C1C3(C)C(C)CC2)C4)C(N)C(C)C
SMILES	CACTVS	3.385	CC[C]1(C)C[CH](OC(=O)CS[CH]2CCCN(C2)C(=O)[CH](N)C(C)C)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34)[CH](C)[CH]1O
SMILES	OpenEye OEToolkits	1.9.2	CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C)OC(=O)CSC4CCCN(C4)C(=O)C(C(C)C)N)C
Canonical SMILES	CACTVS	3.385	CC[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C2)C(=O)[C@@H](N)C(C)C)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC[C@@]1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(=O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CS[C@H]4CCCN(C4)C(=O)[C@H](C(C)C)N)C
InChI	InChI	1.03	InChI=1S/C32H54N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h19-22,24,26-28,37H,8-18,33H2,1-7H3/t20-,21+,22+,24-,26+,27+,28+,30-,31+,32+/m1/s1
InChIKey	InChI	1.03	DQQBLGJALGOFPM-JCNPUBELSA-N

Related Resource References

Resource Name	Reference
PubChem	137348156

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