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Summary Geometry Related PDB entries

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Summary

Name:	LCL-161
Synonyms:	N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide
Formula:	C26 H33 F N4 O3 S
Formal charge:	0
Formula weight:	500.629 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-[(1~{S})-1-cyclohexyl-2-[(2~{S})-2-[4-(4-fluorophenyl)carbonyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-2-(methylamino)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1c1nc(cs1)C(=O)c1ccc(F)cc1
InChI	InChI	1.03	InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
InChIKey	InChI	1.03	UFPFGVNKHCLJJO-SSKFGXFMSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3)C(=O)c4ccc(F)cc4
SMILES	CACTVS	3.385	CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3scc(n3)C(=O)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc(cs3)C(=O)c4ccc(cc4)F)NC
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc(cs3)C(=O)c4ccc(cc4)F)NC

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