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Summary Geometry Related PDB entries

RGV

Summary

Name:	(3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde
Formula:	C13 H15 N3 O2
Formal charge:	0
Formula weight:	245.277 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(=O)c4cncc4C3CC2C1(CN(C=O)C2)N3C
InChI	InChI	1.03	InChI=1S/C13H15N3O2/c1-15-11-2-8-5-16(7-17)6-13(8,15)12(18)10-4-14-3-9(10)11/h3-4,7-8,11,14H,2,5-6H2,1H3/t8-,11-,13+/m0/s1
InChIKey	InChI	1.03	HQZKECRFEYSMAO-LJUAHTATSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C=O
SMILES	CACTVS	3.385	CN1[CH]2C[CH]3CN(C[C]13C(=O)c4c[nH]cc24)C=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1[C@H]2C[C@@H]3[C@]1(CN(C3)C=O)C(=O)c4c2c[nH]c4
SMILES	OpenEye OEToolkits	2.0.6	CN1C2CC3C1(CN(C3)C=O)C(=O)c4c2c[nH]c4

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