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Summary Geometry Related PDB entries

U04

Summary

Name:	({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER
Synonyms:	U097410
Formula:	C25 H28 N2 O6
Formal charge:	0
Formula weight:	452.5 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	tert-butyl [2-({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}amino)-2-oxoethyl]carbamate
OpenEye OEToolkits	1.5.0	tert-butyl N-[2-[[3-[(1S)-1-(4-hydroxy-2-oxo-chromen-3-yl)propyl]phenyl]amino]-2-oxo-ethyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC(C)(C)C)NCC(=O)Nc1cccc(c1)C(C2=C(O)c3c(OC2=O)cccc3)CC
SMILES_CANONICAL	CACTVS	3.341	CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O
SMILES	CACTVS	3.341	CC[CH](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@@H](c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O
SMILES	OpenEye OEToolkits	1.5.0	CCC(c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O
InChI	InChI	1.03	InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
InChIKey	InChI	1.03	QUQQVMVIWCUYFV-KRWDZBQOSA-N

226262

PDB entries from 2024-10-16

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