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Summary Geometry Related PDB entries

3O2

Summary

Name:	N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide
Formula:	C26 H31 F3 N6 O7 S
Formal charge:	0
Formula weight:	628.621 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide
OpenEye OEToolkits	1.7.0	N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[5-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrazol-2-yl]propoxy]phenyl]sulfonyl-piperidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NO)C1(CCN(CCOC)CC1)S(=O)(=O)c4ccc(OCCCn2nc(nn2)c3ccc(OC(F)(F)F)cc3)cc4
SMILES_CANONICAL	CACTVS	3.370	COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2
SMILES	CACTVS	3.370	COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OCCCn3nc(nn3)c4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	1.7.0	COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OCCCn3nc(nn3)c4ccc(cc4)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C26H31F3N6O7S/c1-40-18-16-34-14-11-25(12-15-34,24(36)32-37)43(38,39)22-9-7-20(8-10-22)41-17-2-13-35-31-23(30-33-35)19-3-5-21(6-4-19)42-26(27,28)29/h3-10,37H,2,11-18H2,1H3,(H,32,36)
InChIKey	InChI	1.03	MTRATHZFTCSGDT-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

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