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Summary Geometry Related PDB entries

4O2

Summary

Name:	3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid
Formula:	C23 H20 F N3 O4
Formal charge:	0
Formula weight:	421.421 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CC(O)=O)N5C(=O)C1N(Cc3c(C1)c2ccccc2n3Cc4ccc(cc4)F)C5=O
InChI	InChI	1.03	InChI=1S/C23H20FN3O4/c24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26/h1-8,19H,9-13H2,(H,28,29)/t19-/m0/s1
InChIKey	InChI	1.03	FARUMNUOOCOIFR-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCN1C(=O)[C@@H]2Cc3c(CN2C1=O)n(Cc4ccc(F)cc4)c5ccccc35
SMILES	CACTVS	3.385	OC(=O)CCN1C(=O)[CH]2Cc3c(CN2C1=O)n(Cc4ccc(F)cc4)c5ccccc35
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5[C@@H](C3)C(=O)N(C5=O)CCC(=O)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5C(C3)C(=O)N(C5=O)CCC(=O)O

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