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Summary Geometry Related PDB entries

B2U

Summary

Name:	N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine
Formula:	C20 H18 Cl N O6
Formal charge:	0
Formula weight:	403.813 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine
OpenEye OEToolkits	2.0.6	(2~{R})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1CC(C(O)=O)NC(=O)c3cc(Cl)c2CC(C)OC(c2c3O)=O
InChI	InChI	1.03	InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m1/s1
InChIKey	InChI	1.03	RWQKHEORZBHNRI-MEBBXXQBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@H](Cc3ccccc3)C(O)=O
SMILES	CACTVS	3.385	C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@H](Cc3ccccc3)C(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl

222415

건을2024-07-10부터공개중

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